benzyl 2-cyano-5-methylbenzoate

C16H13NO2 — CID 172648962

IUPACbenzyl 2-cyano-5-methylbenzoate
SMILESCc1ccc(C#N)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H13NO2/c1-12-7-8-14(10-17)15(9-12)16(18)19-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyGWYMOWMZDMJCFV-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.22
Rot. Bonds3

About benzyl 2-cyano-5-methylbenzoate

benzyl 2-cyano-5-methylbenzoate (PubChem CID 172648962) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is benzyl 2-cyano-5-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-cyano-5-methylbenzoate
PubChem CID172648962
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namebenzyl 2-cyano-5-methylbenzoate
SMILESCc1ccc(C#N)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H13NO2/c1-12-7-8-14(10-17)15(9-12)16(18)19-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyGWYMOWMZDMJCFV-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-cyano-5-fluorobenzoate
CID 172648964
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
2-cyano-5-methylbenzoic acid
CID 66570727
benzyl 2-cyano-3-methylbenzoate
CID 172648951
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 2-ethenyl-4-methylbenzoate
CID 172649011
benzyl N-[3-(2-cyano-5-methylphenyl)prop-2-enyl]carbamate
CID 169471649
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl 4-bromo-2-methylbenzoate
CID 22568915

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-5-methylbenzoate?
The IUPAC name of benzyl 2-cyano-5-methylbenzoate (CID 172648962) is benzyl 2-cyano-5-methylbenzoate.
What is the SMILES notation for benzyl 2-cyano-5-methylbenzoate?
The canonical SMILES for benzyl 2-cyano-5-methylbenzoate is Cc1ccc(C#N)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-cyano-5-methylbenzoate?
The InChIKey is GWYMOWMZDMJCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-12-7-8-14(10-17)15(9-12)16(18)19-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3.
What are the key properties of benzyl 2-cyano-5-methylbenzoate?
benzyl 2-cyano-5-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-5-methylbenzoate is sourced from PubChem (CID 172648962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).