methyl 2-amino-5-cyanobenzoate

methyl 2-amino-5-cyanobenzoate

CAS: 159847-81-1

Formula: C9H8N2O2

SMILES: COC(=O)C1=C(N)C=CC(=C1)C#N

IUPAC: methyl 2-amino-5-cyanobenzoate

InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,11H2,1H3

Composition: C (61.36%), H (4.58%), N (15.90%), O (18.16%)

Molar Mass: 176.175

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	176.058577506
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	XVICOGIQWUAIAV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.51
Topological Polar Surface Area	76.11
Polarizability	17.74
Ring Count	1
Rotatable Bond Count	2

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