2-iodo-1,3-diazinane

C4H9IN2 — CID 70615752

IUPAC2-iodo-1,3-diazinane
SMILESIC1NCCCN1
InChIInChI=1S/C4H9IN2/c5-4-6-2-1-3-7-4/h4,6-7H,1-3H2
InChIKeyCHXOESXWOXFWOT-UHFFFAOYSA-N
MW212.03 g/mol
LogP0.29
Rot. Bonds

About 2-iodo-1,3-diazinane

2-iodo-1,3-diazinane (PubChem CID 70615752) has the molecular formula C4H9IN2 and a molecular weight of 212.03 g/mol. Its IUPAC name is 2-iodo-1,3-diazinane.

Molecular Properties

Compound Name2-iodo-1,3-diazinane
PubChem CID70615752
Molecular FormulaC4H9IN2
Molecular Weight212.03 g/mol
Exact Mass211.98
IUPAC Name2-iodo-1,3-diazinane
SMILESIC1NCCCN1
InChIInChI=1S/C4H9IN2/c5-4-6-2-1-3-7-4/h4,6-7H,1-3H2
InChIKeyCHXOESXWOXFWOT-UHFFFAOYSA-N
XLogP0.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 50.29
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 2-iodo-1,3-diazinane?
The IUPAC name of 2-iodo-1,3-diazinane (CID 70615752) is 2-iodo-1,3-diazinane.
What is the SMILES notation for 2-iodo-1,3-diazinane?
The canonical SMILES for 2-iodo-1,3-diazinane is IC1NCCCN1.
What is the InChIKey of 2-iodo-1,3-diazinane?
The InChIKey is CHXOESXWOXFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IN2/c5-4-6-2-1-3-7-4/h4,6-7H,1-3H2.
What are the key properties of 2-iodo-1,3-diazinane?
2-iodo-1,3-diazinane has a molecular weight of 212.03 g/mol, XLogP of 0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-diazinane is sourced from PubChem (CID 70615752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).