Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70619
Common Name:	3-Pyridinecarboxaldehyde, oxime
Systematic Name:	(3E)-pyridine-3-carbaldehyde oxime
Synonyms:	Nicotinaldoxime; 3-Pyridinealdoxime; Nicotinaldehyde oxime; Nicotinaldehyde, oxime; Pyridine-3-aldoxime [PubChem Synonyms]
Exact Mass:	122.0480 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6N2O
InChIKey:	YBKOPFQCLSPTPV-VMPITWQZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridines and derivatives [C0000089]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(cnc1)/C=N/O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	109.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.48 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	1.06
Molar Refractivity:	33.48
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y