5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione

C13H11BrO3 — CID 146459449

IUPAC5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(c2cccc(Br)c2)CC(=O)C1=CO
InChIInChI=1S/C13H11BrO3/c14-10-3-1-2-8(4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-
InChIKeyDAHVOJYRTJLEPP-XFFZJAGNSA-N
MW295.13 g/mol
LogP2.91
Rot. Bonds1

About 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione

5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione (PubChem CID 146459449) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
PubChem CID146459449
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(c2cccc(Br)c2)CC(=O)C1=CO
InChIInChI=1S/C13H11BrO3/c14-10-3-1-2-8(4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-
InChIKeyDAHVOJYRTJLEPP-XFFZJAGNSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione (CID 146459449) is 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione is O=C1CC(c2cccc(Br)c2)CC(=O)C1=CO.
What is the InChIKey of 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
The InChIKey is DAHVOJYRTJLEPP-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-10-3-1-2-8(4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-.
What are the key properties of 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione?
5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione has a molecular weight of 295.13 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 146459449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).