ethyl 4-cyano-2-ethyl-6-methylbenzoate

C13H15NO2 — CID 134614454

IUPACethyl 4-cyano-2-ethyl-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1CC
InChIInChI=1S/C13H15NO2/c1-4-11-7-10(8-14)6-9(3)12(11)13(15)16-5-2/h6-7H,4-5H2,1-3H3
InChIKeyZAKMHMVBSUQVNE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.61
Rot. Bonds3

About ethyl 4-cyano-2-ethyl-6-methylbenzoate

ethyl 4-cyano-2-ethyl-6-methylbenzoate (PubChem CID 134614454) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 4-cyano-2-ethyl-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-ethyl-6-methylbenzoate
PubChem CID134614454
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 4-cyano-2-ethyl-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1CC
InChIInChI=1S/C13H15NO2/c1-4-11-7-10(8-14)6-9(3)12(11)13(15)16-5-2/h6-7H,4-5H2,1-3H3
InChIKeyZAKMHMVBSUQVNE-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
methyl 4-cyano-2-ethyl-6-sulfanylbenzoate
CID 134613537
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-ethyl-6-methylbenzoate?
The IUPAC name of ethyl 4-cyano-2-ethyl-6-methylbenzoate (CID 134614454) is ethyl 4-cyano-2-ethyl-6-methylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-ethyl-6-methylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-ethyl-6-methylbenzoate is CCOC(=O)c1c(C)cc(C#N)cc1CC.
What is the InChIKey of ethyl 4-cyano-2-ethyl-6-methylbenzoate?
The InChIKey is ZAKMHMVBSUQVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-11-7-10(8-14)6-9(3)12(11)13(15)16-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 4-cyano-2-ethyl-6-methylbenzoate?
ethyl 4-cyano-2-ethyl-6-methylbenzoate has a molecular weight of 217.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-ethyl-6-methylbenzoate is sourced from PubChem (CID 134614454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).