2-bromo-1-(cyclohexen-1-yl)ethanone

C8H11BrO — CID 45080960

IUPAC2-bromo-1-(cyclohexen-1-yl)ethanone
SMILESO=C(CBr)C1=CCCCC1
InChIInChI=1S/C8H11BrO/c9-6-8(10)7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyDYUQCJWVPXYECE-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.45
Rot. Bonds2

About 2-bromo-1-(cyclohexen-1-yl)ethanone

2-bromo-1-(cyclohexen-1-yl)ethanone (PubChem CID 45080960) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is 2-bromo-1-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(cyclohexen-1-yl)ethanone
PubChem CID45080960
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name2-bromo-1-(cyclohexen-1-yl)ethanone
SMILESO=C(CBr)C1=CCCCC1
InChIInChI=1S/C8H11BrO/c9-6-8(10)7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyDYUQCJWVPXYECE-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.45
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-(cyclohexen-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(cyclohexen-1-yl)ethanone (CID 45080960) is 2-bromo-1-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(cyclohexen-1-yl)ethanone is O=C(CBr)C1=CCCCC1.
What is the InChIKey of 2-bromo-1-(cyclohexen-1-yl)ethanone?
The InChIKey is DYUQCJWVPXYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO/c9-6-8(10)7-4-2-1-3-5-7/h4H,1-3,5-6H2.
What are the key properties of 2-bromo-1-(cyclohexen-1-yl)ethanone?
2-bromo-1-(cyclohexen-1-yl)ethanone has a molecular weight of 203.08 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 45080960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).