methyl 2-cyano-3-methylbenzoate

methyl 2-cyano-3-methylbenzoate

CAS: 500024-27-1

Formula: C10H9NO2

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

IUPAC: methyl 2-cyano-3-methylbenzoate

InChI: InChI=1S/C10H9NO2/c1-7-4-3-5-8(9(7)6-11)10(12)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	2
Hydrogen Bond Donor Count	0
InChIKey	OINKWIOPYXLZJJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.85
Topological Polar Surface Area	50.09
Polarizability	18.35
Ring Count	1
Rotatable Bond Count	2

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