4-bromo-4-methoxycyclohexa-2,5-dien-1-one

C7H7BrO2 — CID 100936307

IUPAC4-bromo-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(Br)C=CC(=O)C=C1
InChIInChI=1S/C7H7BrO2/c1-10-7(8)4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyAOEXOWKZMDFOFV-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.42
Rot. Bonds1

About 4-bromo-4-methoxycyclohexa-2,5-dien-1-one

4-bromo-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 100936307) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 4-bromo-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-bromo-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID100936307
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name4-bromo-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(Br)C=CC(=O)C=C1
InChIInChI=1S/C7H7BrO2/c1-10-7(8)4-2-6(9)3-5-7/h2-5H,1H3
InChIKeyAOEXOWKZMDFOFV-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-4-methoxycyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-bromo-4-methoxycyclohexa-2,5-dien-1-one (CID 100936307) is 4-bromo-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-bromo-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-bromo-4-methoxycyclohexa-2,5-dien-1-one is COC1(Br)C=CC(=O)C=C1.
What is the InChIKey of 4-bromo-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is AOEXOWKZMDFOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c1-10-7(8)4-2-6(9)3-5-7/h2-5H,1H3.
What are the key properties of 4-bromo-4-methoxycyclohexa-2,5-dien-1-one?
4-bromo-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 203.03 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 100936307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).