Metabolomics Structure Database

 
MW REGNO: 38259
Common Name:N-Methylnicotinamide
Systematic Name:N-methylpyridine-3-carboxamide
RefMet Name:N-Methylnicotinamide
Synonyms: [PubChem Synonyms]
Exact Mass:
136.0637 (neutral)    Calculate m/z:
Formula:C7H8N2O
InChIKey:ZYVXHFWBYUDDBM-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyridines and derivatives [C0000089]
ClassyFire subclass:Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:Nicotinamides [C0002253]
NP-MRD NMR spectra:View NMR spectra
SMILES:CNC(=O)c1cccnc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:64950
CHEBI ID:64399
HMDB ID:HMDB0003152
Chemspider ID:58476
NP-MRD ID(NMR):NP0000261
EPA CompTox DB:DTXCID20818189
Plant Metabolite Hub(Pmhub):MS000000442

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 126.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 41.99 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 0.44  
Molar Refractivity: 37.63  
Fraction sp3 Carbons: 0.14  
sp3 Carbons: 1  

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

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