Standard Compound Records

Database Entry: cq_01035

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Imidazole;Glyoxaline;1,3-Diazole
Synonyms:Imidazole;Glyoxaline;1,3-Diazole;1,3-Diaza-2,4-cyclopentadiene;116421-26-2;146117-15-9;1467-16-9;1H-Imidazole;288-32-4;5-23-04-00191 (Beilstein Handbook Reference);5587-42-8;AI3-24703;BRN 0103853;CCRIS 3345;EINECS 206-019-2;Formamidine, N,N'-vinylene-;Glioksal [Polish];Glyoxalin;IMD;IMIDAZOLE;Imidazol;Iminazole;Imutex;Methanimidamide, N,N'-1,2-ethenediyl-;Miazole;NSC 60522;Pyrro(b)monazole;USAF EK-4733;1H-imidazole;HMDB01525;;{Pyrro[b]monazole}
Molecular Weight:68.07726
Formula:C3H4N2
CAS:116421-26-2;146117-15-9;1467-16-9;288-32-4;5587-42-8
Isomeric SMILES:C1=CN=CN1
Canonical SMILES:C1=CN=CN1
InChI:InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Experimental Water Solubility:
Predicted Water Solubility:159.0 mg/mL [MEYLAN,WM et al. (1996)]; 561 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.08 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.20 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01589
PubChem SID:152446
PubChem CID:795
ChemIDplus:000288324
CHEBI:16069
HMDB:|HMDB01525|
PDB Component ID:|IMD|
MetaCyc ID:|IMIDAZOLE-RING|
UM-BBD ID:
BMRB ID:|imidazole|

NMR related

MMCD Experimental_NMR: expnmr_00063 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01525||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3998,6,411128.0120.764N_A121.9
2C3889,5,321128.0135.869N_A121.9
3C3776,5,233135.5138.939N_A135.4
4N669,7,144N_A163.526N_AN_A
5N558,754N_A291.247N_AN_A
6H449N_AN_A7.028.250N_AN_A
7H338N_AN_A7.028.492N_AN_A
8H227N_AN_A7.648.573N_AN_A
9H116N_AN_A13.49.016N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01525||

C12N14 Mass data:68.0374481388
C13N14 Mass data:71.0475126522
C12N15 Mass data:70.0315179252
C13N15 Mass data:73.0415824386

Miscellanea

Order_Status:DONE
Organism:hsa; aaeo63363; aful2234; amar234826; aper56636; asp62977; asp76114; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; deth61435; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; nmen491; nmen65699; nsp103690; oihe182710; paer287; past100379; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; rpro782; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp84588; sthe264199; sthe299768; stok111955; taci2303; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: