2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C9H9IO4 — CID 135008418

IUPAC2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(I)=C(C)C1=O
InChIInChI=1S/C9H9IO4/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyDVGKCEYOVHMZDR-UHFFFAOYSA-N
MW308.07 g/mol
LogP1.35
Rot. Bonds2

About 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 135008418) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID135008418
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(I)=C(C)C1=O
InChIInChI=1S/C9H9IO4/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyDVGKCEYOVHMZDR-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione 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 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 135008418) is 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(I)=C(C)C1=O.
What is the InChIKey of 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DVGKCEYOVHMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3.
What are the key properties of 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 308.07 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135008418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).