2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid

C12H13BrO3 — CID 131320344

IUPAC2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
SMILESCC(=O)C(Br)c1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C12H13BrO3/c1-7-5-10(12(13)8(2)14)4-3-9(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeySMRQPHUKQHZGAF-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid

2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid (PubChem CID 131320344) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
PubChem CID131320344
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
SMILESCC(=O)C(Br)c1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C12H13BrO3/c1-7-5-10(12(13)8(2)14)4-3-9(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeySMRQPHUKQHZGAF-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.65
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

1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
CID 131584654
1-bromo-1-[4-bromo-3-(chloromethyl)phenyl]propan-2-one
CID 131118771
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
methyl 5-(1-bromo-2-oxopropyl)-2-methylbenzoate
CID 131324799
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
4-(1-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134643728

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid (CID 131320344) is 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid is CC(=O)C(Br)c1ccc(CC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid?
The InChIKey is SMRQPHUKQHZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7-5-10(12(13)8(2)14)4-3-9(7)6-11(15)16/h3-5,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid?
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid has a molecular weight of 285.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid is sourced from PubChem (CID 131320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).