ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate

C12H11Cl2NO2 — CID 134653059

IUPACethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1c(Cl)ccc(CCl)c1C#N
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-9-10(7-15)8(6-13)3-4-11(9)14/h3-4H,2,5-6H2,1H3
InChIKeyDBRZHALMPKTASV-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate

ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate (PubChem CID 134653059) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
PubChem CID134653059
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Nameethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1c(Cl)ccc(CCl)c1C#N
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-9-10(7-15)8(6-13)3-4-11(9)14/h3-4H,2,5-6H2,1H3
InChIKeyDBRZHALMPKTASV-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate (CID 134653059) is ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate is CCOC(=O)Cc1c(Cl)ccc(CCl)c1C#N.
What is the InChIKey of ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate?
The InChIKey is DBRZHALMPKTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-9-10(7-15)8(6-13)3-4-11(9)14/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate?
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate has a molecular weight of 272.13 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate is sourced from PubChem (CID 134653059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).