2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid

C12H13BrO3 — CID 118825121

IUPAC2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
SMILESCc1ccc(C(=O)CCBr)c(CC(=O)O)c1
InChIInChI=1S/C12H13BrO3/c1-8-2-3-10(11(14)4-5-13)9(6-8)7-12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyPWDYHIAIAYGVLS-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.59
Rot. Bonds5

About 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid

2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid (PubChem CID 118825121) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
PubChem CID118825121
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
SMILESCc1ccc(C(=O)CCBr)c(CC(=O)O)c1
InChIInChI=1S/C12H13BrO3/c1-8-2-3-10(11(14)4-5-13)9(6-8)7-12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyPWDYHIAIAYGVLS-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

3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
CID 118808172
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-[2-(iodomethyl)-5-methylphenyl]acetic acid
CID 91883927
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid (CID 118825121) is 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid is Cc1ccc(C(=O)CCBr)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid?
The InChIKey is PWDYHIAIAYGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8-2-3-10(11(14)4-5-13)9(6-8)7-12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid?
2-[2-(3-bromopropanoyl)-5-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-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid is sourced from PubChem (CID 118825121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).