3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane

C18H21I3N4 — CID 159198421

IUPAC3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane
SMILESC.C.Cc1ccc2c(I)nn(C)c2c1.Ic1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C9H9IN2.C7H4I2N2.2CH4/c1-6-3-4-7-8(5-6)12(2)11-9(7)10;8-4-1-2-5-6(3-4)10-11-7(5)9;;/h3-5H,1-2H3;1-3H,(H,10,11);2*1H4
InChIKeyKOYSNKAMKPXSHI-UHFFFAOYSA-N
MW674.11 g/mol
LogP6.53
Rot. Bonds

About 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane

3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane (PubChem CID 159198421) has the molecular formula C18H21I3N4 and a molecular weight of 674.11 g/mol. Its IUPAC name is 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane.

Molecular Properties

Compound Name3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane
PubChem CID159198421
Molecular FormulaC18H21I3N4
Molecular Weight674.11 g/mol
Exact Mass673.89
IUPAC Name3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane
SMILESC.C.Cc1ccc2c(I)nn(C)c2c1.Ic1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C9H9IN2.C7H4I2N2.2CH4/c1-6-3-4-7-8(5-6)12(2)11-9(7)10;8-4-1-2-5-6(3-4)10-11-7(5)9;;/h3-5H,1-2H3;1-3H,(H,10,11);2*1H4
InChIKeyKOYSNKAMKPXSHI-UHFFFAOYSA-N
XLogP6.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane 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 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane?
The IUPAC name of 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane (CID 159198421) is 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane.
What is the SMILES notation for 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane?
The canonical SMILES for 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane is C.C.Cc1ccc2c(I)nn(C)c2c1.Ic1ccc2c(I)[nH]nc2c1.
What is the InChIKey of 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane?
The InChIKey is KOYSNKAMKPXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2.C7H4I2N2.2CH4/c1-6-3-4-7-8(5-6)12(2)11-9(7)10;8-4-1-2-5-6(3-4)10-11-7(5)9;;/h3-5H,1-2H3;1-3H,(H,10,11);2*1H4.
What are the key properties of 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane?
3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane has a molecular weight of 674.11 g/mol, XLogP of 6.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diiodo-2H-indazole;3-iodo-1,6-dimethylindazole;methane is sourced from PubChem (CID 159198421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).