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

C12H13NO2 — CID 134613889

IUPACmethyl 2-cyano-6-ethyl-4-methylbenzoate
SMILESCCc1cc(C)cc(C#N)c1C(=O)OC
InChIInChI=1S/C12H13NO2/c1-4-9-5-8(2)6-10(7-13)11(9)12(14)15-3/h5-6H,4H2,1-3H3
InChIKeyBIQXQLOTQKVSFG-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.22
Rot. Bonds2

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

methyl 2-cyano-6-ethyl-4-methylbenzoate (PubChem CID 134613889) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2-cyano-6-ethyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-ethyl-4-methylbenzoate
PubChem CID134613889
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2-cyano-6-ethyl-4-methylbenzoate
SMILESCCc1cc(C)cc(C#N)c1C(=O)OC
InChIInChI=1S/C12H13NO2/c1-4-9-5-8(2)6-10(7-13)11(9)12(14)15-3/h5-6H,4H2,1-3H3
InChIKeyBIQXQLOTQKVSFG-UHFFFAOYSA-N
XLogP2.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-6-hydroxy-4-methylbenzoate
CID 130822835
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
CID 131531228
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 4-cyano-2-ethyl-6-sulfanylbenzoate
CID 134613537
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
methyl 2-cyano-4-iodo-6-methylbenzoate
CID 130778094

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-ethyl-4-methylbenzoate?
The IUPAC name of methyl 2-cyano-6-ethyl-4-methylbenzoate (CID 134613889) is methyl 2-cyano-6-ethyl-4-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-6-ethyl-4-methylbenzoate?
The canonical SMILES for methyl 2-cyano-6-ethyl-4-methylbenzoate is CCc1cc(C)cc(C#N)c1C(=O)OC.
What is the InChIKey of methyl 2-cyano-6-ethyl-4-methylbenzoate?
The InChIKey is BIQXQLOTQKVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-9-5-8(2)6-10(7-13)11(9)12(14)15-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-cyano-6-ethyl-4-methylbenzoate?
methyl 2-cyano-6-ethyl-4-methylbenzoate has a molecular weight of 203.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-ethyl-4-methylbenzoate is sourced from PubChem (CID 134613889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).