ethyl 2,5-dibromo-3-chlorobenzoate

C9H7Br2ClO2 — CID 114374037

IUPACethyl 2,5-dibromo-3-chlorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(Cl)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-2-14-9(13)6-3-5(10)4-7(12)8(6)11/h3-4H,2H2,1H3
InChIKeySCKNZNQGGPBIAW-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.04
Rot. Bonds2

About ethyl 2,5-dibromo-3-chlorobenzoate

ethyl 2,5-dibromo-3-chlorobenzoate (PubChem CID 114374037) has the molecular formula C9H7Br2ClO2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2,5-dibromo-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 2,5-dibromo-3-chlorobenzoate
PubChem CID114374037
Molecular FormulaC9H7Br2ClO2
Molecular Weight342.41 g/mol
Exact Mass339.85
IUPAC Nameethyl 2,5-dibromo-3-chlorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(Cl)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-2-14-9(13)6-3-5(10)4-7(12)8(6)11/h3-4H,2H2,1H3
InChIKeySCKNZNQGGPBIAW-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
2-chloro-1-(2,5-dibromo-3-chlorophenyl)ethanone
CID 171009449

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibromo-3-chlorobenzoate?
The IUPAC name of ethyl 2,5-dibromo-3-chlorobenzoate (CID 114374037) is ethyl 2,5-dibromo-3-chlorobenzoate.
What is the SMILES notation for ethyl 2,5-dibromo-3-chlorobenzoate?
The canonical SMILES for ethyl 2,5-dibromo-3-chlorobenzoate is CCOC(=O)c1cc(Br)cc(Cl)c1Br.
What is the InChIKey of ethyl 2,5-dibromo-3-chlorobenzoate?
The InChIKey is SCKNZNQGGPBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO2/c1-2-14-9(13)6-3-5(10)4-7(12)8(6)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,5-dibromo-3-chlorobenzoate?
ethyl 2,5-dibromo-3-chlorobenzoate has a molecular weight of 342.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibromo-3-chlorobenzoate is sourced from PubChem (CID 114374037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).