ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate

C13H14ClNO2 — CID 134651208

IUPACethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
SMILESCCOC(=O)c1c(C#N)ccc(CC)c1CCl
InChIInChI=1S/C13H14ClNO2/c1-3-9-5-6-10(8-15)12(11(9)7-14)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyXVKSJHGDNSSMJF-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate

ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate (PubChem CID 134651208) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
PubChem CID134651208
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nameethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
SMILESCCOC(=O)c1c(C#N)ccc(CC)c1CCl
InChIInChI=1S/C13H14ClNO2/c1-3-9-5-6-10(8-15)12(11(9)7-14)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyXVKSJHGDNSSMJF-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate 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 2-(chloromethyl)-6-cyano-3-fluorobenzoate
CID 131572700
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate (CID 134651208) is ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate is CCOC(=O)c1c(C#N)ccc(CC)c1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate?
The InChIKey is XVKSJHGDNSSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-9-5-6-10(8-15)12(11(9)7-14)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate?
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate has a molecular weight of 251.71 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate is sourced from PubChem (CID 134651208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).