2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C6H5IN2 — CID 126539981

IUPAC2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C(I)N=C=C1
InChIInChI=1S/C6H5IN2/c1-5-2-3-8-6(7)9-4-5/h2,4H,1H3
InChIKeyFDIDGLGLWMSDSA-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.92
Rot. Bonds

About 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 126539981) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID126539981
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C(I)N=C=C1
InChIInChI=1S/C6H5IN2/c1-5-2-3-8-6(7)9-4-5/h2,4H,1H3
InChIKeyFDIDGLGLWMSDSA-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'}

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Related Compounds

2,5-Dimethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 123929868
4-Iodo-6-methyl-1,3-diazacyclohepta-1,2,4,6-tetraene
CID 126582304
5-Methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 126590930
N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl iodide
CID 126614112
5-Iodo-6-methyl-1,3-diazacyclohepta-1,3,4,6-tetraene
CID 132158463
5-Ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 138630854

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 126539981) is 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CC1=CN=C(I)N=C=C1.
What is the InChIKey of 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is FDIDGLGLWMSDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-5-2-3-8-6(7)9-4-5/h2,4H,1H3.
What are the key properties of 2-iodo-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
2-iodo-5-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-5-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 126539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).