3-acetyl-4-methoxybenzonitrile

3-acetyl-4-methoxybenzonitrile

CAS: 682320-24-7

Formula: C10H9NO2

SMILES: COC1=CC=C(C=C1C(C)=O)C#N

IUPAC: 3-acetyl-4-methoxybenzonitrile

InChI: InChI=1S/C10H9NO2/c1-7(12)9-5-8(6-11)3-4-10(9)13-2/h3-5H,1-2H3

Composition: C (68.56%), H (5.18%), N (8.00%), O (18.27%)

Molar Mass: 175.187

Atom Count: 22

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	175.063328534
Formal Charge	0
FSP3	0.2
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	GIBBHDGPEPPGCE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.65
Topological Polar Surface Area	50.09
Polarizability	18.41
Ring Count	1
Rotatable Bond Count	2

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