ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate

C12H11Cl2NO2 — CID 134653053

IUPACethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(Cl)cc1C#N
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-8-3-9(6-13)11(14)4-10(8)7-15/h3-4H,2,5-6H2,1H3
InChIKeySFYWYUFJZKFMDT-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate

ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate (PubChem CID 134653053) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
PubChem CID134653053
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Nameethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(Cl)cc1C#N
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-8-3-9(6-13)11(14)4-10(8)7-15/h3-4H,2,5-6H2,1H3
InChIKeySFYWYUFJZKFMDT-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-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate (CID 134653053) is ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate is CCOC(=O)Cc1cc(CCl)c(Cl)cc1C#N.
What is the InChIKey of ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate?
The InChIKey is SFYWYUFJZKFMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-2-17-12(16)5-8-3-9(6-13)11(14)4-10(8)7-15/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate?
ethyl 2-[4-chloro-5-(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-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate is sourced from PubChem (CID 134653053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).