ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate

C13H14ClNO2 — CID 106865462

IUPACethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H14ClNO2/c1-3-17-13(16)11(8-15)7-10-5-4-9(2)6-12(10)14/h4-6,11H,3,7H2,1-2H3
InChIKeyDMLHPMFACPUWQW-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.89
Rot. Bonds4

About ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate

ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate (PubChem CID 106865462) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
PubChem CID106865462
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nameethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H14ClNO2/c1-3-17-13(16)11(8-15)7-10-5-4-9(2)6-12(10)14/h4-6,11H,3,7H2,1-2H3
InChIKeyDMLHPMFACPUWQW-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
2-bromo-3-(2-chloro-4-methylphenyl)propanamide
CID 104512971
2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
CID 106869774
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-ol
CID 106867394
ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate
CID 82350256

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate (CID 106865462) is ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1ccc(C)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate?
The InChIKey is DMLHPMFACPUWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-17-13(16)11(8-15)7-10-5-4-9(2)6-12(10)14/h4-6,11H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate?
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate has a molecular weight of 251.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate is sourced from PubChem (CID 106865462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).