3,7-diiodo-6-methoxy-2H-indazole

C8H6I2N2O — CID 53412472

IUPAC3,7-diiodo-6-methoxy-2H-indazole
SMILESCOc1ccc2c(I)[nH]nc2c1I
InChIInChI=1S/C8H6I2N2O/c1-13-5-3-2-4-7(6(5)9)11-12-8(4)10/h2-3H,1H3,(H,11,12)
InChIKeyPTTVVOHZSDDNPP-UHFFFAOYSA-N
MW399.96 g/mol
LogP2.78
Rot. Bonds1

About 3,7-diiodo-6-methoxy-2H-indazole

3,7-diiodo-6-methoxy-2H-indazole (PubChem CID 53412472) has the molecular formula C8H6I2N2O and a molecular weight of 399.96 g/mol. Its IUPAC name is 3,7-diiodo-6-methoxy-2H-indazole.

Molecular Properties

Compound Name3,7-diiodo-6-methoxy-2H-indazole
PubChem CID53412472
Molecular FormulaC8H6I2N2O
Molecular Weight399.96 g/mol
Exact Mass399.86
IUPAC Name3,7-diiodo-6-methoxy-2H-indazole
SMILESCOc1ccc2c(I)[nH]nc2c1I
InChIInChI=1S/C8H6I2N2O/c1-13-5-3-2-4-7(6(5)9)11-12-8(4)10/h2-3H,1H3,(H,11,12)
InChIKeyPTTVVOHZSDDNPP-UHFFFAOYSA-N
XLogP2.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.96
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,7-diiodo-6-methoxy-2H-indazole 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 3,7-diiodo-6-methoxy-2H-indazole?
The IUPAC name of 3,7-diiodo-6-methoxy-2H-indazole (CID 53412472) is 3,7-diiodo-6-methoxy-2H-indazole.
What is the SMILES notation for 3,7-diiodo-6-methoxy-2H-indazole?
The canonical SMILES for 3,7-diiodo-6-methoxy-2H-indazole is COc1ccc2c(I)[nH]nc2c1I.
What is the InChIKey of 3,7-diiodo-6-methoxy-2H-indazole?
The InChIKey is PTTVVOHZSDDNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6I2N2O/c1-13-5-3-2-4-7(6(5)9)11-12-8(4)10/h2-3H,1H3,(H,11,12).
What are the key properties of 3,7-diiodo-6-methoxy-2H-indazole?
3,7-diiodo-6-methoxy-2H-indazole has a molecular weight of 399.96 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diiodo-6-methoxy-2H-indazole is sourced from PubChem (CID 53412472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).