Name: Name:Benzoic acid, 3-amino-5-cyano-, methyl ester
Brand: Angene
SKU: AG002C65
Rating: 90 (10 reviews)

Benzoic acid, 3-amino-5-cyano-, methyl ester

CAS No.:

199536-01-1

Catalog Number:

AG002C65

Molecular Formula:

C9H8N2O2

Molecular Weight:

176.1720

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:

MFCD20260386

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

Complexity:

243

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

176.059g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

176.175g/mol

Monoisotopic Mass:

176.059g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

76.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2