Standard Compound Records

Database Entry: cq_10415

2D-Structure

3D-Structure

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Basic Information

Name:E-pyridine-3-aldoxime
Synonyms:E-pyridine-3-aldoxime;1193-92-6;3-Pyridine-aldoxime;3-Pyridinecarboxaldehyde, oxime (9CI);EINECS 214-782-8;NSC 66485;Nicotinaldehyde oxime;Nicotinaldoxime;PYRIDINE, 3-FORMYL-, OXIME;Pyridine-3-aldoxime;nicotinaldehyde oxime;N-(pyridin-3-ylmethylidene)hydroxylamine;pyridine-3-carboxaldehyde oxime;pyridine-3-carbaldehyde oxime
Molecular Weight:122.12464
Formula:C6H6N2O
CAS:1193-92-6
Isomeric SMILES:C1=CC(=CN=C1)C=NO
Canonical SMILES:C1=CC(=CN=C1)C=NO
InChI:InChI=1/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
Experimental Water Solubility:
Predicted Water Solubility:5.19E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:157792
PubChem CID:694
ChemIDplus:001193926
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|EPYRIDALDOX|
UM-BBD ID:
BMRB ID:|3_pyridine_aldoxime|

NMR related

MMCD Experimental_NMR: expnmr_00639 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131314,11,511124.0N_AN_AN_A
2C3141413,15,622137.0N_AN_A133.1
3C3111113,9,333152.0N_AN_AN_A
4C3121215,9,444151.5N_AN_A145.3
5C3101015,8,255148.0N_AN_A149.8
6C4151514,12,1066130.5N_AN_A129.1
7N9911,1277N_AN_AN_AN_A
8N8810,788N_AN_AN_AN_A
9O778,199N_AN_AN_AN_A
10H5513N_AN_A7.53N_AN_AN_A
11H6614N_AN_A8.18N_AN_AN_A
12H3311N_AN_A8.66N_AN_AN_A
13H4412N_AN_A8.98N_AN_AN_A
14H2210N_AN_A6.8N_AN_AN_A
15H117N_AN_A11.25N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.048012825
C13N14 Mass data:128.068141852
C12N15 Mass data:124.042082611
C13N15 Mass data:130.062211638

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; aper56636; asp62977; babo262698; bbac264462; bbro518; bcer226900; bfra295405; bjap224911; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsui204722; btha57975; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627; cpel335992; daro159087; dvul882; ecol83334-1; efae226185; gvio251221; hhep235279; iloi283942; linn1642; lint189518; llac1360; lmon265669; lpne272624; lxyl281090; mkan190192; mlep1769; mlot381; msme246196; mthe187420; mxan246197; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; paer287; pmar59919; pmar74547; ppro298386; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rsph272943; saur158878; saur282458; saur282459; save227882; sboy300268; scoe1902; sdys300267; selo269084; sepi176280; sfle198214; smel382; spom246200; spyo160490; spyo186103; ssp1148; ssp84588; stok111955; tcru317025; tthe300852; tvol50339; vpar223926; vvul216895; ypes187410; ypes632; ypse273123
Location:Fridge C UW Box 6 G6
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: