3-(3,4-dimethylphenyl)-3-oxopropanenitrile

3-(3,4-dimethylphenyl)-3-oxopropanenitrile

CAS: 884504-20-5

Formula: C11H11NO

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

IUPAC: 3-(3,4-dimethylphenyl)-3-oxopropanenitrile

InChI: InChI=1S/C11H11NO/c1-8-3-4-10(7-9(8)2)11(13)5-6-12/h3-4,7H,5H2,1-2H3

Composition: C (76.28%), H (6.40%), N (8.09%), O (9.24%)

Molar Mass: 173.215

Atom Count: 24

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	173.084063978
Formal Charge	0
FSP3	0.27
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	FFWSHSVDWFTXCI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	51.87
Topological Polar Surface Area	40.86
Polarizability	19.27
Ring Count	1
Rotatable Bond Count	2

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