3-(4-tert-butylphenyl)-3-oxopropanenitrile

3-(4-tert-butylphenyl)-3-oxopropanenitrile

CAS: 39528-62-6

Formula: C13H15NO

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

IUPAC: 3-(4-tert-butylphenyl)-3-oxopropanenitrile

InChI: InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3

Composition: C (77.58%), H (7.51%), N (6.96%), O (7.95%)

Molar Mass: 201.269

Atom Count: 30

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	201.115364107
Formal Charge	0
FSP3	0.38
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	LKZFEKFWLCDIBF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	60.45
Topological Polar Surface Area	40.86
Polarizability	23.04
Ring Count	1
Rotatable Bond Count	3

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