ethyl 4-cyano-2,6-diethylbenzoate

C14H17NO2 — CID 134614516

IUPACethyl 4-cyano-2,6-diethylbenzoate
SMILESCCOC(=O)c1c(CC)cc(C#N)cc1CC
InChIInChI=1S/C14H17NO2/c1-4-11-7-10(9-15)8-12(5-2)13(11)14(16)17-6-3/h7-8H,4-6H2,1-3H3
InChIKeyVFDHLYGDCJFQIO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-cyano-2,6-diethylbenzoate

ethyl 4-cyano-2,6-diethylbenzoate (PubChem CID 134614516) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 4-cyano-2,6-diethylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,6-diethylbenzoate
PubChem CID134614516
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 4-cyano-2,6-diethylbenzoate
SMILESCCOC(=O)c1c(CC)cc(C#N)cc1CC
InChIInChI=1S/C14H17NO2/c1-4-11-7-10(9-15)8-12(5-2)13(11)14(16)17-6-3/h7-8H,4-6H2,1-3H3
InChIKeyVFDHLYGDCJFQIO-UHFFFAOYSA-N
XLogP2.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
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
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,6-diethylbenzoate?
The IUPAC name of ethyl 4-cyano-2,6-diethylbenzoate (CID 134614516) is ethyl 4-cyano-2,6-diethylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2,6-diethylbenzoate?
The canonical SMILES for ethyl 4-cyano-2,6-diethylbenzoate is CCOC(=O)c1c(CC)cc(C#N)cc1CC.
What is the InChIKey of ethyl 4-cyano-2,6-diethylbenzoate?
The InChIKey is VFDHLYGDCJFQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-11-7-10(9-15)8-12(5-2)13(11)14(16)17-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 4-cyano-2,6-diethylbenzoate?
ethyl 4-cyano-2,6-diethylbenzoate has a molecular weight of 231.29 g/mol, XLogP of 2.86, 4 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-diethylbenzoate is sourced from PubChem (CID 134614516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).