3-(4-methylphenyl)-3-oxo-2-phenylpropanenitrile

3-(4-methylphenyl)-3-oxo-2-phenylpropanenitrile

CAS: 25124-92-9

Formula: C16H13NO

SMILES: CC1=CC=C(C=C1)C(=O)C(C#N)C1=CC=CC=C1

IUPAC: 3-(4-methylphenyl)-3-oxo-2-phenylpropanenitrile

InChI: InChI=1/C16H13NO/c1-12-7-9-14(10-8-12)16(18)15(11-17)13-5-3-2-4-6-13/h2-10,15H,1H3

Composition: C (81.68%), H (5.57%), N (5.95%), O (6.80%)

Molar Mass: 235.286

Atom Count: 31

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	235.099714043
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	JBAMNRZYBNATRZ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	71.49
Topological Polar Surface Area	40.86
Polarizability	27.12
Ring Count	2
Rotatable Bond Count	3

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