4-bromo-2-(3-chloropropanoyl)benzoic acid

C10H8BrClO3 — CID 118800072

IUPAC4-bromo-2-(3-chloropropanoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H8BrClO3/c11-6-1-2-7(10(14)15)8(5-6)9(13)3-4-12/h1-2,5H,3-4H2,(H,14,15)
InChIKeyBVHRTWBWDKJVML-UHFFFAOYSA-N
MW291.53 g/mol
LogP2.96
Rot. Bonds4

About 4-bromo-2-(3-chloropropanoyl)benzoic acid

4-bromo-2-(3-chloropropanoyl)benzoic acid (PubChem CID 118800072) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 4-bromo-2-(3-chloropropanoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-chloropropanoyl)benzoic acid
PubChem CID118800072
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name4-bromo-2-(3-chloropropanoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H8BrClO3/c11-6-1-2-7(10(14)15)8(5-6)9(13)3-4-12/h1-2,5H,3-4H2,(H,14,15)
InChIKeyBVHRTWBWDKJVML-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
5-bromo-2-(2-bromoacetyl)benzoic acid
CID 91882524
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chloropropanoyl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-chloropropanoyl)benzoic acid (CID 118800072) is 4-bromo-2-(3-chloropropanoyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-chloropropanoyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-chloropropanoyl)benzoic acid is O=C(O)c1ccc(Br)cc1C(=O)CCCl.
What is the InChIKey of 4-bromo-2-(3-chloropropanoyl)benzoic acid?
The InChIKey is BVHRTWBWDKJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c11-6-1-2-7(10(14)15)8(5-6)9(13)3-4-12/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 4-bromo-2-(3-chloropropanoyl)benzoic acid?
4-bromo-2-(3-chloropropanoyl)benzoic acid has a molecular weight of 291.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-chloropropanoyl)benzoic acid is sourced from PubChem (CID 118800072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).