2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid

C12H13BrO3 — CID 91884165

IUPAC2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(Br)cc1CC(=O)O
InChIInChI=1S/C12H13BrO3/c1-8(7-14)4-9-2-3-11(13)5-10(9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyCSBUNAWNYHQAHA-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.45
Rot. Bonds5

About 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid

2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid (PubChem CID 91884165) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
PubChem CID91884165
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(Br)cc1CC(=O)O
InChIInChI=1S/C12H13BrO3/c1-8(7-14)4-9-2-3-11(13)5-10(9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyCSBUNAWNYHQAHA-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
CID 91884164
2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
CID 91874414
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
1,4-dibromo-2-[(Z)-2-methylpent-3-enyl]benzene
CID 83925856
2-[4-bromo-2-(dimethylcarbamoyl)phenyl]acetic acid
CID 69249944

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid (CID 91884165) is 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid is CC(C=O)Cc1ccc(Br)cc1CC(=O)O.
What is the InChIKey of 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The InChIKey is CSBUNAWNYHQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8(7-14)4-9-2-3-11(13)5-10(9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid has a molecular weight of 285.14 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 91884165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).