3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

C10H12ClIO3 — CID 135044478

IUPAC3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(I)=C(Cl)C(C)=C1C
InChIInChI=1S/C10H12ClIO3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3
InChIKeyBWHGLOMKRIUNEK-UHFFFAOYSA-N
MW342.56 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 135044478) has the molecular formula C10H12ClIO3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID135044478
Molecular FormulaC10H12ClIO3
Molecular Weight342.56 g/mol
Exact Mass341.95
IUPAC Name3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(I)=C(Cl)C(C)=C1C
InChIInChI=1S/C10H12ClIO3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3
InChIKeyBWHGLOMKRIUNEK-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-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

2-Iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135030814
2,3-Dichloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135030818
2-Chloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135044397

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (CID 135044478) is 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(I)=C(Cl)C(C)=C1C.
What is the InChIKey of 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is BWHGLOMKRIUNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIO3/c1-5-6(2)10(14-3,15-4)9(13)8(12)7(5)11/h1-4H3.
What are the key properties of 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 342.56 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135044478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).