2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione

C12H7BrO2 — CID 56669523

IUPAC2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1=Cc1ccc(Br)cc1
InChIInChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)7-10-11(14)5-6-12(10)15/h1-7H
InChIKeyZDIMKLZVQCIWNS-UHFFFAOYSA-N
MW263.09 g/mol
LogP2.54
Rot. Bonds1

About 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione

2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 56669523) has the molecular formula C12H7BrO2 and a molecular weight of 263.09 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione
PubChem CID56669523
Molecular FormulaC12H7BrO2
Molecular Weight263.09 g/mol
Exact Mass261.96
IUPAC Name2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1=Cc1ccc(Br)cc1
InChIInChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)7-10-11(14)5-6-12(10)15/h1-7H
InChIKeyZDIMKLZVQCIWNS-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione (CID 56669523) is 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione is O=C1C=CC(=O)C1=Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is ZDIMKLZVQCIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)7-10-11(14)5-6-12(10)15/h1-7H.
What are the key properties of 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione?
2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 263.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 56669523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).