2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

C9H10I2O4 — CID 135044362

IUPAC2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(I)C=C(I)C(=O)C1(OC)OC
InChIInChI=1S/C9H10I2O4/c1-13-8-6(11)4-5(10)7(12)9(8,14-2)15-3/h4H,1-3H3
InChIKeyNYENOCMYAJITTN-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.17
Rot. Bonds3

About 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 135044362) has the molecular formula C9H10I2O4 and a molecular weight of 435.98 g/mol. Its IUPAC name is 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID135044362
Molecular FormulaC9H10I2O4
Molecular Weight435.98 g/mol
Exact Mass435.87
IUPAC Name2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(I)C=C(I)C(=O)C1(OC)OC
InChIInChI=1S/C9H10I2O4/c1-13-8-6(11)4-5(10)7(12)9(8,14-2)15-3/h4H,1-3H3
InChIKeyNYENOCMYAJITTN-UHFFFAOYSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-diiodo-5,6,6-trimethoxycyclohexa-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

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (CID 135044362) is 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=C(I)C=C(I)C(=O)C1(OC)OC.
What is the InChIKey of 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is NYENOCMYAJITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2O4/c1-13-8-6(11)4-5(10)7(12)9(8,14-2)15-3/h4H,1-3H3.
What are the key properties of 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 435.98 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135044362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).