3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid

C9H11BrO3 — CID 166541950

IUPAC3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid
SMILESCCCC1(C(=O)O)CC=C(Br)C1=O
InChIInChI=1S/C9H11BrO3/c1-2-4-9(8(12)13)5-3-6(10)7(9)11/h3H,2,4-5H2,1H3,(H,12,13)
InChIKeyHLCXOPGTAFKIKJ-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.11
Rot. Bonds3

About 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid

3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid (PubChem CID 166541950) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid
PubChem CID166541950
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid
SMILESCCCC1(C(=O)O)CC=C(Br)C1=O
InChIInChI=1S/C9H11BrO3/c1-2-4-9(8(12)13)5-3-6(10)7(9)11/h3H,2,4-5H2,1H3,(H,12,13)
InChIKeyHLCXOPGTAFKIKJ-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid (CID 166541950) is 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid is CCCC1(C(=O)O)CC=C(Br)C1=O.
What is the InChIKey of 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is HLCXOPGTAFKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-2-4-9(8(12)13)5-3-6(10)7(9)11/h3H,2,4-5H2,1H3,(H,12,13).
What are the key properties of 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid?
3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 247.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 166541950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).