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199536-01-1 | Benzoic acid, 3-amino-5-cyano-, methyl ester
CAS No: 199536-01-1 Catalog No: AG002C65 MDL No:MFCD08060133
Product Description
Catalog Number:
AG002C65
Chemical Name:
Benzoic acid, 3-amino-5-cyano-, methyl ester
CAS Number:
199536-01-1
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD08060133
IUPAC Name:
methyl 3-amino-5-cyanobenzoate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,11H2,1H3
InChI Key:
PEYGSXLYSVLVEL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(N)cc(c1)C#N
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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