ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate

C14H17NO2 — CID 134614240

IUPACethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c(CC)cc1C
InChIInChI=1S/C14H17NO2/c1-4-11-6-10(3)12(7-13(11)9-15)8-14(16)17-5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyNPJBDLFOMNTIGX-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate

ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate (PubChem CID 134614240) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
PubChem CID134614240
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c(CC)cc1C
InChIInChI=1S/C14H17NO2/c1-4-11-6-10(3)12(7-13(11)9-15)8-14(16)17-5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyNPJBDLFOMNTIGX-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate (CID 134614240) is ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate is CCOC(=O)Cc1cc(C#N)c(CC)cc1C.
What is the InChIKey of ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate?
The InChIKey is NPJBDLFOMNTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-11-6-10(3)12(7-13(11)9-15)8-14(16)17-5-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate?
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate has a molecular weight of 231.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate is sourced from PubChem (CID 134614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).