2-bromo-1-cyclohexylethanone

C8H13BrO — CID 11160027

IUPAC2-bromo-1-cyclohexylethanone
SMILESO=C(CBr)C1CCCCC1
InChIInChI=1S/C8H13BrO/c9-6-8(10)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyADLIDZNESKOPIP-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.53
Rot. Bonds2

About 2-bromo-1-cyclohexylethanone

2-bromo-1-cyclohexylethanone (PubChem CID 11160027) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 2-bromo-1-cyclohexylethanone.

Molecular Properties

Compound Name2-bromo-1-cyclohexylethanone
PubChem CID11160027
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name2-bromo-1-cyclohexylethanone
SMILESO=C(CBr)C1CCCCC1
InChIInChI=1S/C8H13BrO/c9-6-8(10)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyADLIDZNESKOPIP-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.53
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-1-cyclohexylethanone?
The IUPAC name of 2-bromo-1-cyclohexylethanone (CID 11160027) is 2-bromo-1-cyclohexylethanone.
What is the SMILES notation for 2-bromo-1-cyclohexylethanone?
The canonical SMILES for 2-bromo-1-cyclohexylethanone is O=C(CBr)C1CCCCC1.
What is the InChIKey of 2-bromo-1-cyclohexylethanone?
The InChIKey is ADLIDZNESKOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c9-6-8(10)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 2-bromo-1-cyclohexylethanone?
2-bromo-1-cyclohexylethanone has a molecular weight of 205.09 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclohexylethanone is sourced from PubChem (CID 11160027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).