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

C6H5IN2 — CID 126582304

IUPAC4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=CN=C=NC(I)=C1
InChIInChI=1S/C6H5IN2/c1-5-2-6(7)9-4-8-3-5/h2-3H,1H3
InChIKeyHSXCUYMHAQKEHZ-UHFFFAOYSA-N
MW232.02 g/mol
LogP2.35
Rot. Bonds

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

4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene (PubChem CID 126582304) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene
PubChem CID126582304
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=CN=C=NC(I)=C1
InChIInChI=1S/C6H5IN2/c1-5-2-6(7)9-4-8-3-5/h2-3H,1H3
InChIKeyHSXCUYMHAQKEHZ-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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'}

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Related Compounds

2-Iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 126539981
5-Iodo-6-methyl-1,3-diazacyclohepta-1,3,4,6-tetraene
CID 132158463
5-Methyl-1,3-diazacyclohepta-1,2,4,6-tetraene
CID 156308255

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene (CID 126582304) is 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene is CC1=CN=C=NC(I)=C1.
What is the InChIKey of 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The InChIKey is HSXCUYMHAQKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-5-2-6(7)9-4-8-3-5/h2-3H,1H3.
What are the key properties of 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene has a molecular weight of 232.02 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 126582304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).