4-(2,2-dimethylpropanoyl)benzonitrile

4-(2,2-dimethylpropanoyl)benzonitrile

CAS: 150009-08-8

Formula: C12H13NO

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

IUPAC: 4-(2,2-dimethylpropanoyl)benzonitrile

InChI: InChI=1S/C12H13NO/c1-12(2,3)11(14)10-6-4-9(8-13)5-7-10/h4-7H,1-3H3

Composition: C (76.98%), H (7.00%), N (7.48%), O (8.54%)

Molar Mass: 187.242

Atom Count: 27

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	187.099714043
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	FCXVFMKJNOPZLF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.88
Topological Polar Surface Area	40.86
Polarizability	21.42
Ring Count	1
Rotatable Bond Count	2

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