propyl 2-bromo-4-chlorobenzoate

C10H10BrClO2 — CID 103766992

IUPACpropyl 2-bromo-4-chlorobenzoate
SMILESCCCOC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H10BrClO2/c1-2-5-14-10(13)8-4-3-7(12)6-9(8)11/h3-4,6H,2,5H2,1H3
InChIKeyXYMVVPJHDHRLQW-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.67
Rot. Bonds3

About propyl 2-bromo-4-chlorobenzoate

propyl 2-bromo-4-chlorobenzoate (PubChem CID 103766992) has the molecular formula C10H10BrClO2 and a molecular weight of 277.54 g/mol. Its IUPAC name is propyl 2-bromo-4-chlorobenzoate.

Molecular Properties

Compound Namepropyl 2-bromo-4-chlorobenzoate
PubChem CID103766992
Molecular FormulaC10H10BrClO2
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Namepropyl 2-bromo-4-chlorobenzoate
SMILESCCCOC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H10BrClO2/c1-2-5-14-10(13)8-4-3-7(12)6-9(8)11/h3-4,6H,2,5H2,1H3
InChIKeyXYMVVPJHDHRLQW-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
ethane;propyl 2-bromobenzoate
CID 90697369
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
hexyl 2-amino-5-chlorobenzoate
CID 63447328
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
propyl 2,5-difluorobenzoate
CID 43416946
propyl 2,3,5-trichlorobenzoate
CID 22448170
hexadecyl 2,5-dichlorobenzoate
CID 100931505
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802

Frequently Asked Questions

What is the IUPAC name of propyl 2-bromo-4-chlorobenzoate?
The IUPAC name of propyl 2-bromo-4-chlorobenzoate (CID 103766992) is propyl 2-bromo-4-chlorobenzoate.
What is the SMILES notation for propyl 2-bromo-4-chlorobenzoate?
The canonical SMILES for propyl 2-bromo-4-chlorobenzoate is CCCOC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of propyl 2-bromo-4-chlorobenzoate?
The InChIKey is XYMVVPJHDHRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-2-5-14-10(13)8-4-3-7(12)6-9(8)11/h3-4,6H,2,5H2,1H3.
What are the key properties of propyl 2-bromo-4-chlorobenzoate?
propyl 2-bromo-4-chlorobenzoate has a molecular weight of 277.54 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromo-4-chlorobenzoate is sourced from PubChem (CID 103766992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).