ethyl 2-cyano-6-ethyl-3-methoxybenzoate

C13H15NO3 — CID 134614907

IUPACethyl 2-cyano-6-ethyl-3-methoxybenzoate
SMILESCCOC(=O)c1c(CC)ccc(OC)c1C#N
InChIInChI=1S/C13H15NO3/c1-4-9-6-7-11(16-3)10(8-14)12(9)13(15)17-5-2/h6-7H,4-5H2,1-3H3
InChIKeyVKUAZMRKYKKWOJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-cyano-6-ethyl-3-methoxybenzoate

ethyl 2-cyano-6-ethyl-3-methoxybenzoate (PubChem CID 134614907) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-cyano-6-ethyl-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-ethyl-3-methoxybenzoate
PubChem CID134614907
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-cyano-6-ethyl-3-methoxybenzoate
SMILESCCOC(=O)c1c(CC)ccc(OC)c1C#N
InChIInChI=1S/C13H15NO3/c1-4-9-6-7-11(16-3)10(8-14)12(9)13(15)17-5-2/h6-7H,4-5H2,1-3H3
InChIKeyVKUAZMRKYKKWOJ-UHFFFAOYSA-N
XLogP2.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-ethyl-3-methoxybenzoate?
The IUPAC name of ethyl 2-cyano-6-ethyl-3-methoxybenzoate (CID 134614907) is ethyl 2-cyano-6-ethyl-3-methoxybenzoate.
What is the SMILES notation for ethyl 2-cyano-6-ethyl-3-methoxybenzoate?
The canonical SMILES for ethyl 2-cyano-6-ethyl-3-methoxybenzoate is CCOC(=O)c1c(CC)ccc(OC)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-ethyl-3-methoxybenzoate?
The InChIKey is VKUAZMRKYKKWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-9-6-7-11(16-3)10(8-14)12(9)13(15)17-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-cyano-6-ethyl-3-methoxybenzoate?
ethyl 2-cyano-6-ethyl-3-methoxybenzoate has a molecular weight of 233.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-ethyl-3-methoxybenzoate is sourced from PubChem (CID 134614907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).