2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one

C13H14Br2O — CID 15252359

IUPAC2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1(Br)C(Br)c1ccccc1
InChIInChI=1S/C13H14Br2O/c14-12(10-6-2-1-3-7-10)13(15)9-5-4-8-11(13)16/h1-3,6-7,12H,4-5,8-9H2
InChIKeyIXQJJURSKZNPFL-UHFFFAOYSA-N
MW346.06 g/mol
LogP4.40
Rot. Bonds2

About 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one

2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one (PubChem CID 15252359) has the molecular formula C13H14Br2O and a molecular weight of 346.06 g/mol. Its IUPAC name is 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
PubChem CID15252359
Molecular FormulaC13H14Br2O
Molecular Weight346.06 g/mol
Exact Mass343.94
IUPAC Name2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1(Br)C(Br)c1ccccc1
InChIInChI=1S/C13H14Br2O/c14-12(10-6-2-1-3-7-10)13(15)9-5-4-8-11(13)16/h1-3,6-7,12H,4-5,8-9H2
InChIKeyIXQJJURSKZNPFL-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.06
LogP ≤ 54.40
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 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one (CID 15252359) is 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one is O=C1CCCCC1(Br)C(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one?
The InChIKey is IXQJJURSKZNPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O/c14-12(10-6-2-1-3-7-10)13(15)9-5-4-8-11(13)16/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one?
2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one has a molecular weight of 346.06 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 15252359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).