2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one

C10H16Br2O — CID 131845770

IUPAC2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CC(=O)C(C)(Br)C(Br)C1
InChIInChI=1S/C10H16Br2O/c1-6(2)7-4-8(11)10(3,12)9(13)5-7/h6-8H,4-5H2,1-3H3
InChIKeyMWPBFCPUCKVHME-UHFFFAOYSA-N
MW312.05 g/mol
LogP3.54
Rot. Bonds1

About 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one

2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one (PubChem CID 131845770) has the molecular formula C10H16Br2O and a molecular weight of 312.05 g/mol. Its IUPAC name is 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one
PubChem CID131845770
Molecular FormulaC10H16Br2O
Molecular Weight312.05 g/mol
Exact Mass309.96
IUPAC Name2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CC(=O)C(C)(Br)C(Br)C1
InChIInChI=1S/C10H16Br2O/c1-6(2)7-4-8(11)10(3,12)9(13)5-7/h6-8H,4-5H2,1-3H3
InChIKeyMWPBFCPUCKVHME-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 53.54
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 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one (CID 131845770) is 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one is CC(C)C1CC(=O)C(C)(Br)C(Br)C1.
What is the InChIKey of 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one?
The InChIKey is MWPBFCPUCKVHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2O/c1-6(2)7-4-8(11)10(3,12)9(13)5-7/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one?
2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one has a molecular weight of 312.05 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 131845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).