3-bromo-5-(3-bromopropanoyl)benzoic acid

C10H8Br2O3 — CID 134625471

IUPAC3-bromo-5-(3-bromopropanoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)CCBr)c1
InChIInChI=1S/C10H8Br2O3/c11-2-1-9(13)6-3-7(10(14)15)5-8(12)4-6/h3-5H,1-2H2,(H,14,15)
InChIKeyJAWNYAFHRFQHJB-UHFFFAOYSA-N
MW335.98 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-5-(3-bromopropanoyl)benzoic acid

3-bromo-5-(3-bromopropanoyl)benzoic acid (PubChem CID 134625471) has the molecular formula C10H8Br2O3 and a molecular weight of 335.98 g/mol. Its IUPAC name is 3-bromo-5-(3-bromopropanoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-bromopropanoyl)benzoic acid
PubChem CID134625471
Molecular FormulaC10H8Br2O3
Molecular Weight335.98 g/mol
Exact Mass333.88
IUPAC Name3-bromo-5-(3-bromopropanoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)CCBr)c1
InChIInChI=1S/C10H8Br2O3/c11-2-1-9(13)6-3-7(10(14)15)5-8(12)4-6/h3-5H,1-2H2,(H,14,15)
InChIKeyJAWNYAFHRFQHJB-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 53.12
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

2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
CID 159317621
3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid
CID 155586729
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-bromopropanoyl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-bromopropanoyl)benzoic acid (CID 134625471) is 3-bromo-5-(3-bromopropanoyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-bromopropanoyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-bromopropanoyl)benzoic acid is O=C(O)c1cc(Br)cc(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-5-(3-bromopropanoyl)benzoic acid?
The InChIKey is JAWNYAFHRFQHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O3/c11-2-1-9(13)6-3-7(10(14)15)5-8(12)4-6/h3-5H,1-2H2,(H,14,15).
What are the key properties of 3-bromo-5-(3-bromopropanoyl)benzoic acid?
3-bromo-5-(3-bromopropanoyl)benzoic acid has a molecular weight of 335.98 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-bromopropanoyl)benzoic acid is sourced from PubChem (CID 134625471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).