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methyl 2-amino-4-cyanobenzoate

methyl 2-amino-4-cyanobenzoate

CAS: 159847-83-3

Formula: C9H8N2O2

SMILES: COC(=O)C1=CC=C(C=C1N)C#N

IUPAC: methyl 2-amino-4-cyanobenzoate

InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-6(5-10)4-8(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 VCYAYJCEAKQYAM-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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