3-(3-chlorophenyl)-3-oxopropanenitrile

3-(3-chlorophenyl)-3-oxopropanenitrile

CAS: 21667-62-9

Formula: C9H6ClNO

SMILES: ClC1=CC=CC(=C1)C(=O)CC#N

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

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

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	IUDFNNHFARLIPF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.59
Topological Polar Surface Area	40.86
Polarizability	17.63
Ring Count	1
Rotatable Bond Count	2

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