2-bromo-1,3-diphenylpropane-1,3-dione

C15H11BrO2 — CID 12890

IUPAC2-bromo-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12/h1-10,13H
InChIKeyBYAJHZYXPBREEK-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.52
Rot. Bonds4

About 2-bromo-1,3-diphenylpropane-1,3-dione

2-bromo-1,3-diphenylpropane-1,3-dione (PubChem CID 12890) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-bromo-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-bromo-1,3-diphenylpropane-1,3-dione
PubChem CID12890
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name2-bromo-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12/h1-10,13H
InChIKeyBYAJHZYXPBREEK-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.52
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-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-bromo-1,3-diphenylpropane-1,3-dione (CID 12890) is 2-bromo-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-bromo-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-bromo-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(Br)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-1,3-diphenylpropane-1,3-dione?
The InChIKey is BYAJHZYXPBREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of 2-bromo-1,3-diphenylpropane-1,3-dione?
2-bromo-1,3-diphenylpropane-1,3-dione has a molecular weight of 303.16 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 12890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).