3,4,5,6-tetraiodobenzene-1,2-diamine

C6H4I4N2 — CID 5124127

IUPAC3,4,5,6-tetraiodobenzene-1,2-diamine
SMILESNc1c(N)c(I)c(I)c(I)c1I
InChIInChI=1S/C6H4I4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
InChIKeySPLFBNDSDHZONT-UHFFFAOYSA-N
MW611.73 g/mol
LogP3.27
Rot. Bonds

About 3,4,5,6-tetraiodobenzene-1,2-diamine

3,4,5,6-tetraiodobenzene-1,2-diamine (PubChem CID 5124127) has the molecular formula C6H4I4N2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 3,4,5,6-tetraiodobenzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5,6-tetraiodobenzene-1,2-diamine
PubChem CID5124127
Molecular FormulaC6H4I4N2
Molecular Weight611.73 g/mol
Exact Mass611.66
IUPAC Name3,4,5,6-tetraiodobenzene-1,2-diamine
SMILESNc1c(N)c(I)c(I)c(I)c1I
InChIInChI=1S/C6H4I4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
InChIKeySPLFBNDSDHZONT-UHFFFAOYSA-N
XLogP3.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,4,5,6-tetraiodobenzene-1,2-diamine 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 3,4,5,6-tetraiodobenzene-1,2-diamine?
The IUPAC name of 3,4,5,6-tetraiodobenzene-1,2-diamine (CID 5124127) is 3,4,5,6-tetraiodobenzene-1,2-diamine.
What is the SMILES notation for 3,4,5,6-tetraiodobenzene-1,2-diamine?
The canonical SMILES for 3,4,5,6-tetraiodobenzene-1,2-diamine is Nc1c(N)c(I)c(I)c(I)c1I.
What is the InChIKey of 3,4,5,6-tetraiodobenzene-1,2-diamine?
The InChIKey is SPLFBNDSDHZONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2.
What are the key properties of 3,4,5,6-tetraiodobenzene-1,2-diamine?
3,4,5,6-tetraiodobenzene-1,2-diamine has a molecular weight of 611.73 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraiodobenzene-1,2-diamine is sourced from PubChem (CID 5124127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).