3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid

C11H11BrO3 — CID 131426113

IUPAC3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid
SMILESCC(=O)C(Br)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C11H11BrO3/c1-6-3-8(10(12)7(2)13)5-9(4-6)11(14)15/h3-5,10H,1-2H3,(H,14,15)
InChIKeyVLNFGJOYWBNLBF-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.72
Rot. Bonds3

About 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid

3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid (PubChem CID 131426113) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid
PubChem CID131426113
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid
SMILESCC(=O)C(Br)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C11H11BrO3/c1-6-3-8(10(12)7(2)13)5-9(4-6)11(14)15/h3-5,10H,1-2H3,(H,14,15)
InChIKeyVLNFGJOYWBNLBF-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid?
The IUPAC name of 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid (CID 131426113) is 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid?
The canonical SMILES for 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid is CC(=O)C(Br)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid?
The InChIKey is VLNFGJOYWBNLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-6-3-8(10(12)7(2)13)5-9(4-6)11(14)15/h3-5,10H,1-2H3,(H,14,15).
What are the key properties of 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid?
3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-oxopropyl)-5-methylbenzoic acid is sourced from PubChem (CID 131426113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).