3-(2-chlorophenyl)-3-oxopropanenitrile

3-(2-chlorophenyl)-3-oxopropanenitrile

CAS: 40018-25-5

Formula: C9H6ClNO

SMILES: ClC1=CC=CC=C1C(=O)CC#N

IUPAC: 3-(2-chlorophenyl)-3-oxopropanenitrile

InChI: InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2

Composition: C (60.19%), H (3.37%), Cl (19.74%), N (7.80%), O (8.91%)

Molar Mass: 179.6

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	179.0137915
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	SBSWHTFHLWSSQS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.59
Topological Polar Surface Area	40.86
Polarizability	17.65
Ring Count	1
Rotatable Bond Count	2

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