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

C8H9IO3 — CID 50941185

IUPAC3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1I
InChIInChI=1S/C8H9IO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyZMYSTJMRTQHVJB-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.43
Rot. Bonds2

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

3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 50941185) has the molecular formula C8H9IO3 and a molecular weight of 280.06 g/mol. Its IUPAC name is 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID50941185
Molecular FormulaC8H9IO3
Molecular Weight280.06 g/mol
Exact Mass279.96
IUPAC Name3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1I
InChIInChI=1S/C8H9IO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyZMYSTJMRTQHVJB-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-4,4-dimethoxycyclohexa-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

Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
2-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485783
4-Methoxy-4-[(propan-2-yl)oxy]cyclohexa-2,5-dien-1-one
CID 12935901
2-Iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 69174628
Wuqvqlrkwdtppf-uhfffaoysa-
CID 21580202
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-2,3-dimethyl-
CID 11275394
2,5-Difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125484593
2,3-Difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125484754
3-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125490292
(3E)-5,5,5-Trimethoxy-3-penten-2-one
CID 5372681
(Z)-5,5,5-Trimethoxy-3-penten-2-one
CID 21160583

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 50941185) is 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1I.
What is the InChIKey of 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is ZMYSTJMRTQHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3.
What are the key properties of 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 280.06 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 50941185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).