5-iodo-5-methyl-1,4-diazepane

C6H13IN2 — CID 143260157

IUPAC5-iodo-5-methyl-1,4-diazepane
SMILESCC1(I)CCNCCN1
InChIInChI=1S/C6H13IN2/c1-6(7)2-3-8-4-5-9-6/h8-9H,2-5H2,1H3
InChIKeyOQNNXKUIRBQFRP-UHFFFAOYSA-N
MW240.09 g/mol
LogP0.72
Rot. Bonds

About 5-iodo-5-methyl-1,4-diazepane

5-iodo-5-methyl-1,4-diazepane (PubChem CID 143260157) has the molecular formula C6H13IN2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 5-iodo-5-methyl-1,4-diazepane.

Molecular Properties

Compound Name5-iodo-5-methyl-1,4-diazepane
PubChem CID143260157
Molecular FormulaC6H13IN2
Molecular Weight240.09 g/mol
Exact Mass240.01
IUPAC Name5-iodo-5-methyl-1,4-diazepane
SMILESCC1(I)CCNCCN1
InChIInChI=1S/C6H13IN2/c1-6(7)2-3-8-4-5-9-6/h8-9H,2-5H2,1H3
InChIKeyOQNNXKUIRBQFRP-UHFFFAOYSA-N
XLogP0.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-5-methyl-1,4-diazepane?
The IUPAC name of 5-iodo-5-methyl-1,4-diazepane (CID 143260157) is 5-iodo-5-methyl-1,4-diazepane.
What is the SMILES notation for 5-iodo-5-methyl-1,4-diazepane?
The canonical SMILES for 5-iodo-5-methyl-1,4-diazepane is CC1(I)CCNCCN1.
What is the InChIKey of 5-iodo-5-methyl-1,4-diazepane?
The InChIKey is OQNNXKUIRBQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IN2/c1-6(7)2-3-8-4-5-9-6/h8-9H,2-5H2,1H3.
What are the key properties of 5-iodo-5-methyl-1,4-diazepane?
5-iodo-5-methyl-1,4-diazepane has a molecular weight of 240.09 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-5-methyl-1,4-diazepane is sourced from PubChem (CID 143260157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).