benzyl 2-cyano-3-methylbenzoate

C16H13NO2 — CID 172648951

IUPACbenzyl 2-cyano-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C16H13NO2/c1-12-6-5-9-14(15(12)10-17)16(18)19-11-13-7-3-2-4-8-13/h2-9H,11H2,1H3
InChIKeyILQIOKPASKTJMQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.22
Rot. Bonds3

About benzyl 2-cyano-3-methylbenzoate

benzyl 2-cyano-3-methylbenzoate (PubChem CID 172648951) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is benzyl 2-cyano-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-cyano-3-methylbenzoate
PubChem CID172648951
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namebenzyl 2-cyano-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C16H13NO2/c1-12-6-5-9-14(15(12)10-17)16(18)19-11-13-7-3-2-4-8-13/h2-9H,11H2,1H3
InChIKeyILQIOKPASKTJMQ-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
CID 138649763
benzyl 2-cyano-5-methylbenzoate
CID 172648962
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
2-methyl-6-propanoylbenzonitrile
CID 130951607
benzyl 2-(2-formylphenyl)-3-methylbenzoate
CID 170993305
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-3-methylbenzoate?
The IUPAC name of benzyl 2-cyano-3-methylbenzoate (CID 172648951) is benzyl 2-cyano-3-methylbenzoate.
What is the SMILES notation for benzyl 2-cyano-3-methylbenzoate?
The canonical SMILES for benzyl 2-cyano-3-methylbenzoate is Cc1cccc(C(=O)OCc2ccccc2)c1C#N.
What is the InChIKey of benzyl 2-cyano-3-methylbenzoate?
The InChIKey is ILQIOKPASKTJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-12-6-5-9-14(15(12)10-17)16(18)19-11-13-7-3-2-4-8-13/h2-9H,11H2,1H3.
What are the key properties of benzyl 2-cyano-3-methylbenzoate?
benzyl 2-cyano-3-methylbenzoate has a molecular weight of 251.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-3-methylbenzoate is sourced from PubChem (CID 172648951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).