ethyl 4-chloro-3-cyano-2-methylbenzoate

C11H10ClNO2 — CID 134651030

IUPACethyl 4-chloro-3-cyano-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(C#N)c1C
InChIInChI=1S/C11H10ClNO2/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h4-5H,3H2,1-2H3
InChIKeyBLBNRZYTCFAVBC-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.70
Rot. Bonds2

About ethyl 4-chloro-3-cyano-2-methylbenzoate

ethyl 4-chloro-3-cyano-2-methylbenzoate (PubChem CID 134651030) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is ethyl 4-chloro-3-cyano-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-cyano-2-methylbenzoate
PubChem CID134651030
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Nameethyl 4-chloro-3-cyano-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(C#N)c1C
InChIInChI=1S/C11H10ClNO2/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h4-5H,3H2,1-2H3
InChIKeyBLBNRZYTCFAVBC-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-cyano-2-methylbenzoate?
The IUPAC name of ethyl 4-chloro-3-cyano-2-methylbenzoate (CID 134651030) is ethyl 4-chloro-3-cyano-2-methylbenzoate.
What is the SMILES notation for ethyl 4-chloro-3-cyano-2-methylbenzoate?
The canonical SMILES for ethyl 4-chloro-3-cyano-2-methylbenzoate is CCOC(=O)c1ccc(Cl)c(C#N)c1C.
What is the InChIKey of ethyl 4-chloro-3-cyano-2-methylbenzoate?
The InChIKey is BLBNRZYTCFAVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-3-cyano-2-methylbenzoate?
ethyl 4-chloro-3-cyano-2-methylbenzoate has a molecular weight of 223.66 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-cyano-2-methylbenzoate is sourced from PubChem (CID 134651030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).