4-(1-bromo-2-oxopropyl)benzoic acid

C10H9BrO3 — CID 130935678

IUPAC4-(1-bromo-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Br)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9BrO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-5,9H,1H3,(H,13,14)
InChIKeyJNYQEQFSYOGWOE-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.41
Rot. Bonds3

About 4-(1-bromo-2-oxopropyl)benzoic acid

4-(1-bromo-2-oxopropyl)benzoic acid (PubChem CID 130935678) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-(1-bromo-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name4-(1-bromo-2-oxopropyl)benzoic acid
PubChem CID130935678
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name4-(1-bromo-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Br)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9BrO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-5,9H,1H3,(H,13,14)
InChIKeyJNYQEQFSYOGWOE-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.41
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

acetic acid;terephthalic acid
CID 158530154
3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid
CID 131426113
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
terephthalic acid
CID 160582437
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-acetyl(11C)benzoic acid
CID 11205952
ethane-1,1-diol;terephthalic acid
CID 68971815
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175
bromoruthenium;terephthalic acid
CID 87470713

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-oxopropyl)benzoic acid?
The IUPAC name of 4-(1-bromo-2-oxopropyl)benzoic acid (CID 130935678) is 4-(1-bromo-2-oxopropyl)benzoic acid.
What is the SMILES notation for 4-(1-bromo-2-oxopropyl)benzoic acid?
The canonical SMILES for 4-(1-bromo-2-oxopropyl)benzoic acid is CC(=O)C(Br)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-bromo-2-oxopropyl)benzoic acid?
The InChIKey is JNYQEQFSYOGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-5,9H,1H3,(H,13,14).
What are the key properties of 4-(1-bromo-2-oxopropyl)benzoic acid?
4-(1-bromo-2-oxopropyl)benzoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-oxopropyl)benzoic acid is sourced from PubChem (CID 130935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).