3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid

C11H11BrO3 — CID 134621737

IUPAC3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CC(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7-2-3-8(11(14)15)4-9(7)5-10(13)6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySHYVFQUXNGGWOU-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.20
Rot. Bonds4

About 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid

3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid (PubChem CID 134621737) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
PubChem CID134621737
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CC(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7-2-3-8(11(14)15)4-9(7)5-10(13)6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySHYVFQUXNGGWOU-UHFFFAOYSA-N
XLogP2.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.20
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-benzyl-4-methylbenzoic acid
CID 22349488
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
CID 123763609
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid?
The IUPAC name of 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid (CID 134621737) is 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1CC(=O)CBr.
What is the InChIKey of 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid?
The InChIKey is SHYVFQUXNGGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7-2-3-8(11(14)15)4-9(7)5-10(13)6-12/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid?
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid is sourced from PubChem (CID 134621737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).