Metabolomics Structure Database

 
MW REGNO: 50601
Common Name:Cyanamide
Systematic Name:cyanamide
RefMet Name:Cyanamide
Synonyms:H2N-C#N; NH2CN; cyanamide [PubChem Synonyms]
Exact Mass:
42.0218 (neutral)    Calculate m/z:
Formula:CH2N2
InChIKey:XZMCDFZZKTWFGF-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Amines [C0002449]
ClassyFire direct parent:Primary amines [C0002450]
NP-MRD NMR spectra:View NMR spectra
SMILES:C(#N)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9864
CHEBI ID:16698
HMDB ID:HMDB0250603
BMRB ID:bmse000656
MetaCyc ID:CPD-657
NP-MRD ID(NMR):NP0002835
EPA CompTox DB:DTXCID7014490
Plant Metabolite Hub(Pmhub):MS000017281

Calculated physicochemical properties (?):

Heavy Atoms: 3  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 42.58 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.81 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: -0.57  
Molar Refractivity: 9.80  
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

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