2-(4-amino-3-nitrophenyl)acetonitrile

2-(4-amino-3-nitrophenyl)acetonitrile

CAS: 79545-11-2

Formula: C8H7N3O2

SMILES: NC1=C(C=C(CC#N)C=C1)[N+]([O-])=O

IUPAC: 2-(4-amino-3-nitrophenyl)acetonitrile

InChI: InChI=1S/C8H7N3O2/c9-4-3-6-1-2-7(10)8(5-6)11(12)13/h1-2,5H,3,10H2

Composition: C (54.24%), H (3.98%), N (23.72%), O (18.06%)

Molar Mass: 177.163

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	177.053826477
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	GGNLMWPHWILCLH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.37
Topological Polar Surface Area	92.95
Polarizability	16.91
Ring Count	1
Rotatable Bond Count	2

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