3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one

C8H9BrO3 — CID 10955448

IUPAC3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1Br
InChIInChI=1S/C8H9BrO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyBMNNRIBGSKUTMH-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.39
Rot. Bonds2

About 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one

3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 10955448) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID10955448
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1Br
InChIInChI=1S/C8H9BrO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyBMNNRIBGSKUTMH-UHFFFAOYSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 10955448) is 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1Br.
What is the InChIKey of 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is BMNNRIBGSKUTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3.
What are the key properties of 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 233.06 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10955448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).