Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	123720
Common Name:	But-3-Yn-2-Yl N-(3-Chlorophenyl)Carbamate
Systematic Name:	but-3-yn-2-yl N-(3-chlorophenyl)carbamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	223.0400 (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:	C11H10ClNO2
InChIKey:	ULBXWWGWDPVHAO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Chlorobenzenes [C0001099]
SMILES:	C#CC(C)OC(=O)Nc1cccc(c1)Cl
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	16073
CHEMBL ID:	CHEMBL1613685

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	203.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	38.33 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	3.2
Molar Refractivity:	60.36
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

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