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114659-64-2 | Carbamic acid, (4-cyano-1-oxobutyl)-, phenylmethyl ester (9CI)
CAS No: 114659-64-2 Catalog No: AG000EYU MDL No:
Product Description
Catalog Number:
AG000EYU
Chemical Name:
Carbamic acid, (4-cyano-1-oxobutyl)-, phenylmethyl ester (9CI)
CAS Number:
114659-64-2
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
benzyl N-(4-cyanobutanoyl)carbamate
InChI:
InChI=1S/C13H14N2O3/c14-9-5-4-8-12(16)15-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8,10H2,(H,15,16,17)
InChI Key:
BINNOJCVLGSWSD-UHFFFAOYSA-N
SMILES:
N#CCCCC(=O)NC(=O)OCc1ccccc1
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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