ethyl 4-cyano-2,6-dimethylbenzoate

C12H13NO2 — CID 134614514

IUPACethyl 4-cyano-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1C
InChIInChI=1S/C12H13NO2/c1-4-15-12(14)11-8(2)5-10(7-13)6-9(11)3/h5-6H,4H2,1-3H3
InChIKeyWULJATMGCODDGO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.35
Rot. Bonds2

About ethyl 4-cyano-2,6-dimethylbenzoate

ethyl 4-cyano-2,6-dimethylbenzoate (PubChem CID 134614514) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 4-cyano-2,6-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,6-dimethylbenzoate
PubChem CID134614514
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 4-cyano-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1C
InChIInChI=1S/C12H13NO2/c1-4-15-12(14)11-8(2)5-10(7-13)6-9(11)3/h5-6H,4H2,1-3H3
InChIKeyWULJATMGCODDGO-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
CID 58304750
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,6-dimethylbenzoate?
The IUPAC name of ethyl 4-cyano-2,6-dimethylbenzoate (CID 134614514) is ethyl 4-cyano-2,6-dimethylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2,6-dimethylbenzoate?
The canonical SMILES for ethyl 4-cyano-2,6-dimethylbenzoate is CCOC(=O)c1c(C)cc(C#N)cc1C.
What is the InChIKey of ethyl 4-cyano-2,6-dimethylbenzoate?
The InChIKey is WULJATMGCODDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-15-12(14)11-8(2)5-10(7-13)6-9(11)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-2,6-dimethylbenzoate?
ethyl 4-cyano-2,6-dimethylbenzoate has a molecular weight of 203.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2,6-dimethylbenzoate is sourced from PubChem (CID 134614514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).