ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate

C14H16ClNO2 — CID 134615139

IUPACethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CC)c(C#N)cc1CCl
InChIInChI=1S/C14H16ClNO2/c1-3-10-5-11(7-14(17)18-4-2)12(8-15)6-13(10)9-16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyTUBJHOAQHXOPIH-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate

ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate (PubChem CID 134615139) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
PubChem CID134615139
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Nameethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CC)c(C#N)cc1CCl
InChIInChI=1S/C14H16ClNO2/c1-3-10-5-11(7-14(17)18-4-2)12(8-15)6-13(10)9-16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyTUBJHOAQHXOPIH-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.97
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-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate (CID 134615139) is ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate is CCOC(=O)Cc1cc(CC)c(C#N)cc1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate?
The InChIKey is TUBJHOAQHXOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-3-10-5-11(7-14(17)18-4-2)12(8-15)6-13(10)9-16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate?
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate has a molecular weight of 265.74 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate is sourced from PubChem (CID 134615139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).