ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate

C11H9Cl2NO2 — CID 134654059

IUPACethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(Cl)cc1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)5-7-3-9(12)10(13)4-8(7)6-14/h3-4H,2,5H2,1H3
InChIKeyFLQUVJCHXSIYEM-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate

ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate (PubChem CID 134654059) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
PubChem CID134654059
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Nameethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(Cl)cc1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)5-7-3-9(12)10(13)4-8(7)6-14/h3-4H,2,5H2,1H3
InChIKeyFLQUVJCHXSIYEM-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
CID 133097864
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
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-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-(2-cyano-5-hydroxy-4-iodophenyl)acetate
CID 134655685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate?
The IUPAC name of ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate (CID 134654059) is ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate?
The canonical SMILES for ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate is CCOC(=O)Cc1cc(Cl)c(Cl)cc1C#N.
What is the InChIKey of ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate?
The InChIKey is FLQUVJCHXSIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)5-7-3-9(12)10(13)4-8(7)6-14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate?
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate has a molecular weight of 258.10 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate is sourced from PubChem (CID 134654059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).