1-iodo-4-methyl-1,4-diazepan-6-ol

C6H13IN2O — CID 130410427

IUPAC1-iodo-4-methyl-1,4-diazepan-6-ol
SMILESCN1CCN(I)CC(O)C1
InChIInChI=1S/C6H13IN2O/c1-8-2-3-9(7)5-6(10)4-8/h6,10H,2-5H2,1H3
InChIKeyIELRANUPCAZKJV-UHFFFAOYSA-N
MW256.09 g/mol
LogP-0.06
Rot. Bonds

About 1-iodo-4-methyl-1,4-diazepan-6-ol

1-iodo-4-methyl-1,4-diazepan-6-ol (PubChem CID 130410427) has the molecular formula C6H13IN2O and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-iodo-4-methyl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-iodo-4-methyl-1,4-diazepan-6-ol
PubChem CID130410427
Molecular FormulaC6H13IN2O
Molecular Weight256.09 g/mol
Exact Mass256.01
IUPAC Name1-iodo-4-methyl-1,4-diazepan-6-ol
SMILESCN1CCN(I)CC(O)C1
InChIInChI=1S/C6H13IN2O/c1-8-2-3-9(7)5-6(10)4-8/h6,10H,2-5H2,1H3
InChIKeyIELRANUPCAZKJV-UHFFFAOYSA-N
XLogP-0.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-iodo-4-methyl-1,4-diazepan-6-ol 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 1-iodo-4-methyl-1,4-diazepan-6-ol?
The IUPAC name of 1-iodo-4-methyl-1,4-diazepan-6-ol (CID 130410427) is 1-iodo-4-methyl-1,4-diazepan-6-ol.
What is the SMILES notation for 1-iodo-4-methyl-1,4-diazepan-6-ol?
The canonical SMILES for 1-iodo-4-methyl-1,4-diazepan-6-ol is CN1CCN(I)CC(O)C1.
What is the InChIKey of 1-iodo-4-methyl-1,4-diazepan-6-ol?
The InChIKey is IELRANUPCAZKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IN2O/c1-8-2-3-9(7)5-6(10)4-8/h6,10H,2-5H2,1H3.
What are the key properties of 1-iodo-4-methyl-1,4-diazepan-6-ol?
1-iodo-4-methyl-1,4-diazepan-6-ol has a molecular weight of 256.09 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methyl-1,4-diazepan-6-ol is sourced from PubChem (CID 130410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).