2-bromo-4-phenylcyclopent-4-ene-1,3-dione

C11H7BrO2 — CID 575562

IUPAC2-bromo-4-phenylcyclopent-4-ene-1,3-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C1Br
InChIInChI=1S/C11H7BrO2/c12-10-9(13)6-8(11(10)14)7-4-2-1-3-5-7/h1-6,10H
InChIKeyGBFPMNMJWNIHOI-UHFFFAOYSA-N
MW251.08 g/mol
LogP1.99
Rot. Bonds1

About 2-bromo-4-phenylcyclopent-4-ene-1,3-dione

2-bromo-4-phenylcyclopent-4-ene-1,3-dione (PubChem CID 575562) has the molecular formula C11H7BrO2 and a molecular weight of 251.08 g/mol. Its IUPAC name is 2-bromo-4-phenylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-bromo-4-phenylcyclopent-4-ene-1,3-dione
PubChem CID575562
Molecular FormulaC11H7BrO2
Molecular Weight251.08 g/mol
Exact Mass249.96
IUPAC Name2-bromo-4-phenylcyclopent-4-ene-1,3-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C1Br
InChIInChI=1S/C11H7BrO2/c12-10-9(13)6-8(11(10)14)7-4-2-1-3-5-7/h1-6,10H
InChIKeyGBFPMNMJWNIHOI-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-phenylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2-bromo-4-phenylcyclopent-4-ene-1,3-dione (CID 575562) is 2-bromo-4-phenylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-bromo-4-phenylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-bromo-4-phenylcyclopent-4-ene-1,3-dione is O=C1C=C(c2ccccc2)C(=O)C1Br.
What is the InChIKey of 2-bromo-4-phenylcyclopent-4-ene-1,3-dione?
The InChIKey is GBFPMNMJWNIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2/c12-10-9(13)6-8(11(10)14)7-4-2-1-3-5-7/h1-6,10H.
What are the key properties of 2-bromo-4-phenylcyclopent-4-ene-1,3-dione?
2-bromo-4-phenylcyclopent-4-ene-1,3-dione has a molecular weight of 251.08 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-phenylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 575562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).