2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C6H5IN2 — CID 135264606

IUPAC2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC(I)=N1
InChIInChI=1S/C6H5IN2/c1-5-3-2-4-8-6(7)9-5/h2-3H,1H3
InChIKeyNFTQAARGSGGXSR-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.92
Rot. Bonds

About 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 135264606) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID135264606
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC(I)=N1
InChIInChI=1S/C6H5IN2/c1-5-3-2-4-8-6(7)9-5/h2-3H,1H3
InChIKeyNFTQAARGSGGXSR-UHFFFAOYSA-N
XLogP1.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene 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-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 135264606) is 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CC1=CC=C=NC(I)=N1.
What is the InChIKey of 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is NFTQAARGSGGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-5-3-2-4-8-6(7)9-5/h2-3H,1H3.
What are the key properties of 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 232.02 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 135264606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).