Standard Compound Records

Database Entry: cq_00343

2D-Structure

3D-Structure

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Basic Information

Name:Formamide;Methanamide
Synonyms:Formamide;Methanamide;23296-41-5;75-12-7;AI3-15357;Amid kyseliny mravenci [Czech];CCRIS 6240;Carbamaldehyde;EINECS 200-842-0;FORMAMIDE;Formic acid, amide;Formimidic acid;HSDB 88;Methanoic acid, amide;NSC 748;formamide;methanamide;HMDB01536;
Molecular Weight:45.04062
Formula:CH3NO
CAS:23296-41-5;75-12-7
Isomeric SMILES:C(=O)N
Canonical SMILES:C(=O)N
InChI:InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)
Experimental Water Solubility:1000.0 mg/mL [EBERLING,CL (1980)]
Predicted Water Solubility:458 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.51 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.52 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00488
PubChem SID:149291
PubChem CID:713
ChemIDplus:000075127
CHEBI:16397
HMDB:|HMDB01536|
PDB Component ID:
MetaCyc ID:|FORMAMIDE|
UM-BBD ID:|c0796|
BMRB ID:|Formamide|

NMR related

MMCD Experimental_NMR: expnmr_00269 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3655,4,311166.0N_AN_A164.79
2N546,1,222N_AN_AN_AN_A
3O43633N_AN_AN_AN_A
4H326N_AN_A8.21N_AN_AN_A
5H115N_AN_A2.0N_AN_AN_A
6H215N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01536||

C12N14 Mass data:45.0214637236
C13N14 Mass data:46.0248185614
C12N15 Mass data:46.0184986168
C13N15 Mass data:47.0218534546

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpa; bpe; cal; dmgr; dncr; eath; ebna; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gka; hma; map; nph; pst; rpa; hsa; abo; bch; bcn; dvl; gbe; ko; maq; mfa; mkm; mmc; msm; osa; pde; pol; rde; reh; rha; rle; rpb; rpd; rpe; rsp; rxy; sde; syd; asp62977; asp76114; babo262698; bbac264462; bbro518; bcer226900; bfra295405; bhal86665; bhen283166; bjap224911; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; caulo; ceff196164; ctet212717; cvio243365; dpsy177439; fnuc190304; gkau235909; gvio251221; hmar272569; hsp64091; human; iloi283942; lpne272624; lxyl281090; mlot381; msme246196; mxan246197; nfar247156; npha348780; pacn267747; paer287; pfur186497; pgin242619; pint246198; plum243265; ppro298386; psyr223283; ptor263820; reut264198; rpal258594; rsol305; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; sent209261; sent295319; sent90370; sepi176279; sepi176280; smel382; sone211586; spom246200; spyo160490; spyo186103; spyo295319; ssp1131; sthe264199; sthe299768; taci2303; tden243275; tten119072; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; afm; ani; aor; bbt; bra; bvi; bxe; har; mjl; mms; mpt; mse; pic; sen; swi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: