1,3-dibromo-1-phenylbutan-2-one

C10H10Br2O — CID 11403990

IUPAC1,3-dibromo-1-phenylbutan-2-one
SMILESCC(Br)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C10H10Br2O/c1-7(11)10(13)9(12)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKeyVDAIYBORWCEBKH-UHFFFAOYSA-N
MW306.00 g/mol
LogP3.48
Rot. Bonds3

About 1,3-dibromo-1-phenylbutan-2-one

1,3-dibromo-1-phenylbutan-2-one (PubChem CID 11403990) has the molecular formula C10H10Br2O and a molecular weight of 306.00 g/mol. Its IUPAC name is 1,3-dibromo-1-phenylbutan-2-one.

Molecular Properties

Compound Name1,3-dibromo-1-phenylbutan-2-one
PubChem CID11403990
Molecular FormulaC10H10Br2O
Molecular Weight306.00 g/mol
Exact Mass303.91
IUPAC Name1,3-dibromo-1-phenylbutan-2-one
SMILESCC(Br)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C10H10Br2O/c1-7(11)10(13)9(12)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKeyVDAIYBORWCEBKH-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-1-phenylbutan-2-one?
The IUPAC name of 1,3-dibromo-1-phenylbutan-2-one (CID 11403990) is 1,3-dibromo-1-phenylbutan-2-one.
What is the SMILES notation for 1,3-dibromo-1-phenylbutan-2-one?
The canonical SMILES for 1,3-dibromo-1-phenylbutan-2-one is CC(Br)C(=O)C(Br)c1ccccc1.
What is the InChIKey of 1,3-dibromo-1-phenylbutan-2-one?
The InChIKey is VDAIYBORWCEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O/c1-7(11)10(13)9(12)8-5-3-2-4-6-8/h2-7,9H,1H3.
What are the key properties of 1,3-dibromo-1-phenylbutan-2-one?
1,3-dibromo-1-phenylbutan-2-one has a molecular weight of 306.00 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1-phenylbutan-2-one is sourced from PubChem (CID 11403990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).