methyl 2-cyano-4,5-diethylbenzoate

C13H15NO2 — CID 134614015

IUPACmethyl 2-cyano-4,5-diethylbenzoate
SMILESCCc1cc(C#N)c(C(=O)OC)cc1CC
InChIInChI=1S/C13H15NO2/c1-4-9-6-11(8-14)12(13(15)16-3)7-10(9)5-2/h6-7H,4-5H2,1-3H3
InChIKeyGMTMRESCIDBGDE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-cyano-4,5-diethylbenzoate

methyl 2-cyano-4,5-diethylbenzoate (PubChem CID 134614015) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-cyano-4,5-diethylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4,5-diethylbenzoate
PubChem CID134614015
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-cyano-4,5-diethylbenzoate
SMILESCCc1cc(C#N)c(C(=O)OC)cc1CC
InChIInChI=1S/C13H15NO2/c1-4-9-6-11(8-14)12(13(15)16-3)7-10(9)5-2/h6-7H,4-5H2,1-3H3
InChIKeyGMTMRESCIDBGDE-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-cyano-4,5-diethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4,5-diethylbenzoate?
The IUPAC name of methyl 2-cyano-4,5-diethylbenzoate (CID 134614015) is methyl 2-cyano-4,5-diethylbenzoate.
What is the SMILES notation for methyl 2-cyano-4,5-diethylbenzoate?
The canonical SMILES for methyl 2-cyano-4,5-diethylbenzoate is CCc1cc(C#N)c(C(=O)OC)cc1CC.
What is the InChIKey of methyl 2-cyano-4,5-diethylbenzoate?
The InChIKey is GMTMRESCIDBGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-9-6-11(8-14)12(13(15)16-3)7-10(9)5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 2-cyano-4,5-diethylbenzoate?
methyl 2-cyano-4,5-diethylbenzoate has a molecular weight of 217.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4,5-diethylbenzoate is sourced from PubChem (CID 134614015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).