2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid

C13H11BrO5 — CID 170837874

IUPAC2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
SMILESCC(Br)C(=O)c1c(C=CC(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H11BrO5/c1-7(14)12(17)11-8(5-6-10(15)16)3-2-4-9(11)13(18)19/h2-7H,1H3,(H,15,16)(H,18,19)
InChIKeyKMSWEHHRVZKXSE-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.45
Rot. Bonds5

About 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid

2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid (PubChem CID 170837874) has the molecular formula C13H11BrO5 and a molecular weight of 327.13 g/mol. Its IUPAC name is 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
PubChem CID170837874
Molecular FormulaC13H11BrO5
Molecular Weight327.13 g/mol
Exact Mass325.98
IUPAC Name2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
SMILESCC(Br)C(=O)c1c(C=CC(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H11BrO5/c1-7(14)12(17)11-8(5-6-10(15)16)3-2-4-9(11)13(18)19/h2-7H,1H3,(H,15,16)(H,18,19)
InChIKeyKMSWEHHRVZKXSE-UHFFFAOYSA-N
XLogP2.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-(2-hydroxypropanoyl)phthalic acid
CID 122441279

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid?
The IUPAC name of 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid (CID 170837874) is 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid.
What is the SMILES notation for 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid?
The canonical SMILES for 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid is CC(Br)C(=O)c1c(C=CC(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid?
The InChIKey is KMSWEHHRVZKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO5/c1-7(14)12(17)11-8(5-6-10(15)16)3-2-4-9(11)13(18)19/h2-7H,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid?
2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid has a molecular weight of 327.13 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid is sourced from PubChem (CID 170837874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).