ethyl 2-bromo-4-chloro-6-cyanobenzoate

C10H7BrClNO2 — CID 131580896

IUPACethyl 2-bromo-4-chloro-6-cyanobenzoate
SMILESCCOC(=O)c1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-2-15-10(14)9-6(5-13)3-7(12)4-8(9)11/h3-4H,2H2,1H3
InChIKeyOEWVIHKRBPZVPV-UHFFFAOYSA-N
MW288.53 g/mol
LogP3.15
Rot. Bonds2

About ethyl 2-bromo-4-chloro-6-cyanobenzoate

ethyl 2-bromo-4-chloro-6-cyanobenzoate (PubChem CID 131580896) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is ethyl 2-bromo-4-chloro-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-chloro-6-cyanobenzoate
PubChem CID131580896
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Nameethyl 2-bromo-4-chloro-6-cyanobenzoate
SMILESCCOC(=O)c1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-2-15-10(14)9-6(5-13)3-7(12)4-8(9)11/h3-4H,2H2,1H3
InChIKeyOEWVIHKRBPZVPV-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-chloro-6-cyano-4-formylbenzoate
CID 134650417
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-chloro-6-cyanobenzoate?
The IUPAC name of ethyl 2-bromo-4-chloro-6-cyanobenzoate (CID 131580896) is ethyl 2-bromo-4-chloro-6-cyanobenzoate.
What is the SMILES notation for ethyl 2-bromo-4-chloro-6-cyanobenzoate?
The canonical SMILES for ethyl 2-bromo-4-chloro-6-cyanobenzoate is CCOC(=O)c1c(Br)cc(Cl)cc1C#N.
What is the InChIKey of ethyl 2-bromo-4-chloro-6-cyanobenzoate?
The InChIKey is OEWVIHKRBPZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-2-15-10(14)9-6(5-13)3-7(12)4-8(9)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-chloro-6-cyanobenzoate?
ethyl 2-bromo-4-chloro-6-cyanobenzoate has a molecular weight of 288.53 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-chloro-6-cyanobenzoate is sourced from PubChem (CID 131580896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).