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

C10H8Br2O3 — CID 118845379

IUPAC4-bromo-3-(2-bromopropanoyl)benzoic acid
SMILESCC(Br)C(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H8Br2O3/c1-5(11)9(13)7-4-6(10(14)15)2-3-8(7)12/h2-5H,1H3,(H,14,15)
InChIKeyFSBVILZTBDEGGJ-UHFFFAOYSA-N
MW335.98 g/mol
LogP3.11
Rot. Bonds3

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

4-bromo-3-(2-bromopropanoyl)benzoic acid (PubChem CID 118845379) has the molecular formula C10H8Br2O3 and a molecular weight of 335.98 g/mol. Its IUPAC name is 4-bromo-3-(2-bromopropanoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-bromopropanoyl)benzoic acid
PubChem CID118845379
Molecular FormulaC10H8Br2O3
Molecular Weight335.98 g/mol
Exact Mass333.88
IUPAC Name4-bromo-3-(2-bromopropanoyl)benzoic acid
SMILESCC(Br)C(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H8Br2O3/c1-5(11)9(13)7-4-6(10(14)15)2-3-8(7)12/h2-5H,1H3,(H,14,15)
InChIKeyFSBVILZTBDEGGJ-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 53.11
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-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
4-bromo-3-propanoylbenzoic acid
CID 118834236
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
2-bromo-5-(2-bromopropanoyl)benzaldehyde
CID 130894877
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
CID 118838052
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-bromo-5-carboxyphenolate
CID 54741926
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-bromopropanoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(2-bromopropanoyl)benzoic acid (CID 118845379) is 4-bromo-3-(2-bromopropanoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-bromopropanoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-bromopropanoyl)benzoic acid is CC(Br)C(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-bromopropanoyl)benzoic acid?
The InChIKey is FSBVILZTBDEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O3/c1-5(11)9(13)7-4-6(10(14)15)2-3-8(7)12/h2-5H,1H3,(H,14,15).
What are the key properties of 4-bromo-3-(2-bromopropanoyl)benzoic acid?
4-bromo-3-(2-bromopropanoyl)benzoic acid has a molecular weight of 335.98 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-bromopropanoyl)benzoic acid is sourced from PubChem (CID 118845379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).