ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate

C13H14ClNO2 — CID 134633697

IUPACethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(CCl)ccc(C#N)c1C
InChIInChI=1S/C13H14ClNO2/c1-3-17-13(16)6-12-9(2)11(8-15)5-4-10(12)7-14/h4-5H,3,6-7H2,1-2H3
InChIKeyZPNCPOXYHUFSII-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate

ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate (PubChem CID 134633697) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
PubChem CID134633697
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nameethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(CCl)ccc(C#N)c1C
InChIInChI=1S/C13H14ClNO2/c1-3-17-13(16)6-12-9(2)11(8-15)5-4-10(12)7-14/h4-5H,3,6-7H2,1-2H3
InChIKeyZPNCPOXYHUFSII-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate 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-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate?
The IUPAC name of ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate (CID 134633697) is ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate is CCOC(=O)Cc1c(CCl)ccc(C#N)c1C.
What is the InChIKey of ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate?
The InChIKey is ZPNCPOXYHUFSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-17-13(16)6-12-9(2)11(8-15)5-4-10(12)7-14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate?
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate has a molecular weight of 251.71 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate is sourced from PubChem (CID 134633697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).