2,2-dibromo-1-phenylpentan-1-one

C11H12Br2O — CID 15696195

IUPAC2,2-dibromo-1-phenylpentan-1-one
SMILESCCCC(Br)(Br)C(=O)c1ccccc1
InChIInChI=1S/C11H12Br2O/c1-2-8-11(12,13)10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRZIOIZDIQRXNQK-UHFFFAOYSA-N
MW320.02 g/mol
LogP4.16
Rot. Bonds4

About 2,2-dibromo-1-phenylpentan-1-one

2,2-dibromo-1-phenylpentan-1-one (PubChem CID 15696195) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is 2,2-dibromo-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,2-dibromo-1-phenylpentan-1-one
PubChem CID15696195
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name2,2-dibromo-1-phenylpentan-1-one
SMILESCCCC(Br)(Br)C(=O)c1ccccc1
InChIInChI=1S/C11H12Br2O/c1-2-8-11(12,13)10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRZIOIZDIQRXNQK-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
benzoic acid;bis(propan-1-ol)
CID 175024841
2,2-diamino-1-phenyldecan-1-one
CID 67896103
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
1-phenylethanone;2,2,2-tribromo-1-phenylethanone
CID 23466177
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549841
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-(2-aminoethoxy)-1,2-diphenylpentan-1-one
CID 67632369
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
2-bromo-3-chloro-2-(chloromethyl)-1-phenylpropan-1-one
CID 66791074

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-phenylpentan-1-one?
The IUPAC name of 2,2-dibromo-1-phenylpentan-1-one (CID 15696195) is 2,2-dibromo-1-phenylpentan-1-one.
What is the SMILES notation for 2,2-dibromo-1-phenylpentan-1-one?
The canonical SMILES for 2,2-dibromo-1-phenylpentan-1-one is CCCC(Br)(Br)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dibromo-1-phenylpentan-1-one?
The InChIKey is RZIOIZDIQRXNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O/c1-2-8-11(12,13)10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 2,2-dibromo-1-phenylpentan-1-one?
2,2-dibromo-1-phenylpentan-1-one has a molecular weight of 320.02 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-phenylpentan-1-one is sourced from PubChem (CID 15696195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).