2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid

C12H13BrO3 — CID 134621793

IUPAC2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1C(=O)CCBr
InChIInChI=1S/C12H13BrO3/c1-8-9(7-12(15)16)3-2-4-10(8)11(14)5-6-13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyNTTLXLVNQJJHIE-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid

2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid (PubChem CID 134621793) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
PubChem CID134621793
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1C(=O)CCBr
InChIInChI=1S/C12H13BrO3/c1-8-9(7-12(15)16)3-2-4-10(8)11(14)5-6-13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyNTTLXLVNQJJHIE-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
1,3-bis(2,3-dimethylphenyl)propan-1-one
CID 24726238

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid (CID 134621793) is 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid is Cc1c(CC(=O)O)cccc1C(=O)CCBr.
What is the InChIKey of 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid?
The InChIKey is NTTLXLVNQJJHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8-9(7-12(15)16)3-2-4-10(8)11(14)5-6-13/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid?
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid has a molecular weight of 285.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid is sourced from PubChem (CID 134621793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).