4-iodo-4-methyldiazepine

C6H7IN2 — CID 142158036

IUPAC4-iodo-4-methyldiazepine
SMILESCC1(I)C=CC=NN=C1
InChIInChI=1S/C6H7IN2/c1-6(7)3-2-4-8-9-5-6/h2-5H,1H3
InChIKeyRYGRXLMIYVOOJK-UHFFFAOYSA-N
MW234.04 g/mol
LogP1.81
Rot. Bonds

About 4-iodo-4-methyldiazepine

4-iodo-4-methyldiazepine (PubChem CID 142158036) has the molecular formula C6H7IN2 and a molecular weight of 234.04 g/mol. Its IUPAC name is 4-iodo-4-methyldiazepine.

Molecular Properties

Compound Name4-iodo-4-methyldiazepine
PubChem CID142158036
Molecular FormulaC6H7IN2
Molecular Weight234.04 g/mol
Exact Mass233.97
IUPAC Name4-iodo-4-methyldiazepine
SMILESCC1(I)C=CC=NN=C1
InChIInChI=1S/C6H7IN2/c1-6(7)3-2-4-8-9-5-6/h2-5H,1H3
InChIKeyRYGRXLMIYVOOJK-UHFFFAOYSA-N
XLogP1.81
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-4-methyldiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4H-1,2-Diazepine
CID 22386601
4,4-Dimethyldiazepine
CID 130368746
4H-diazepine;ethane
CID 143378948
4-methyl-4H-diazepine
CID 154533622
6-methyl-4H-diazepine
CID 156302614
(1Z)-5-iodo-5-methyl-1,2-diazacycloocta-2,3,6,8-tetraene
CID 173845212

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methyldiazepine?
The IUPAC name of 4-iodo-4-methyldiazepine (CID 142158036) is 4-iodo-4-methyldiazepine.
What is the SMILES notation for 4-iodo-4-methyldiazepine?
The canonical SMILES for 4-iodo-4-methyldiazepine is CC1(I)C=CC=NN=C1.
What is the InChIKey of 4-iodo-4-methyldiazepine?
The InChIKey is RYGRXLMIYVOOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2/c1-6(7)3-2-4-8-9-5-6/h2-5H,1H3.
What are the key properties of 4-iodo-4-methyldiazepine?
4-iodo-4-methyldiazepine has a molecular weight of 234.04 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methyldiazepine is sourced from PubChem (CID 142158036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).