3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid

C10H8BrClO3 — CID 134625366

IUPAC3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
SMILESO=C(CCl)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H8BrClO3/c11-9-4-7(10(14)15)2-1-6(9)3-8(13)5-12/h1-2,4H,3,5H2,(H,14,15)
InChIKeyJJQCBUVKRBVRRZ-UHFFFAOYSA-N
MW291.53 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid

3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid (PubChem CID 134625366) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
PubChem CID134625366
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
SMILESO=C(CCl)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H8BrClO3/c11-9-4-7(10(14)15)2-1-6(9)3-8(13)5-12/h1-2,4H,3,5H2,(H,14,15)
InChIKeyJJQCBUVKRBVRRZ-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
CID 118812643
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid (CID 134625366) is 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid is O=C(CCl)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid?
The InChIKey is JJQCBUVKRBVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c11-9-4-7(10(14)15)2-1-6(9)3-8(13)5-12/h1-2,4H,3,5H2,(H,14,15).
What are the key properties of 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid?
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid has a molecular weight of 291.53 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid is sourced from PubChem (CID 134625366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).