Standard Compound Records

Database Entry: cq_04330

2D-Structure

3D-Structure

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Basic Information

Name:Pyridine-3-aldehyde;3-Pyridinecarboxaldehyde;Nicotinaldehyde
Synonyms:Pyridine-3-aldehyde;3-Pyridinecarboxaldehyde;Nicotinaldehyde;3-FORMYLPYRIDINE;3-Pyridenecarboxaldehyde;3-Pyridinaldehyde;3-Pyridinealdehyde;3-Pyridylaldehyde;3-Pyridylcarboxaldehyde;5-21-07-00334 (Beilstein Handbook Reference);500-22-1;AI3-33231;BRN 0105343;EINECS 207-900-4;NSC 8952;Nicotinealdehyde;Nicotinic aldehyde;Pyridine-3-carbaldehyde;Rowalind;beta-Pyridinecarbonaldehyde;nicotinaldehyde;pyridine-3-carbaldehyde;pyridine-3-carboxaldehyde
Molecular Weight:107.11
Formula:C6H5NO
CAS:500-22-1
Isomeric SMILES:C1=CC(=CN=C1)C=O
Canonical SMILES:C1=CC(=CN=C1)C=O
InChI:InChI=1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
Experimental Water Solubility:
Predicted Water Solubility:6.29E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):0.29 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.20 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07327
PubChem SID:153649
PubChem CID:10371
ChemIDplus:000500221
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,9,411124.5N_AN_A123.8
2C3121211,13,522136.5N_AN_A135.2
3C39911,7,233155.0N_AN_A154.0
4C3101013,7,344153.5N_AN_A151.0
5C38813,6,155191.0N_AN_A191.0
6C4131312,10,866131.0N_AN_A131.1
7N779,1077N_AN_AN_AN_A
8O66888N_AN_AN_AN_A
9H4411N_AN_A7.5N_AN_AN_A
10H5512N_AN_A8.17N_AN_AN_A
11H229N_AN_A8.71N_AN_AN_A
12H3310N_AN_A9.04N_AN_AN_A
13H118N_AN_A9.61N_AN_AN_A

Mass Spectra related

C12N14 Mass data:107.037113788
C13N14 Mass data:113.057242815
C12N15 Mass data:108.034148681
C13N15 Mass data:114.054277708

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: