2-(2-iodoethyl)-1,4-diazepane

C7H15IN2 — CID 126661852

IUPAC2-(2-iodoethyl)-1,4-diazepane
SMILESICCC1CNCCCN1
InChIInChI=1S/C7H15IN2/c8-3-2-7-6-9-4-1-5-10-7/h7,9-10H,1-6H2
InChIKeyRUCQAXSPFQVKOI-UHFFFAOYSA-N
MW254.11 g/mol
LogP0.76
Rot. Bonds2

About 2-(2-iodoethyl)-1,4-diazepane

2-(2-iodoethyl)-1,4-diazepane (PubChem CID 126661852) has the molecular formula C7H15IN2 and a molecular weight of 254.11 g/mol. Its IUPAC name is 2-(2-iodoethyl)-1,4-diazepane.

Molecular Properties

Compound Name2-(2-iodoethyl)-1,4-diazepane
PubChem CID126661852
Molecular FormulaC7H15IN2
Molecular Weight254.11 g/mol
Exact Mass254.03
IUPAC Name2-(2-iodoethyl)-1,4-diazepane
SMILESICCC1CNCCCN1
InChIInChI=1S/C7H15IN2/c8-3-2-7-6-9-4-1-5-10-7/h7,9-10H,1-6H2
InChIKeyRUCQAXSPFQVKOI-UHFFFAOYSA-N
XLogP0.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoethyl)-1,4-diazepane?
The IUPAC name of 2-(2-iodoethyl)-1,4-diazepane (CID 126661852) is 2-(2-iodoethyl)-1,4-diazepane.
What is the SMILES notation for 2-(2-iodoethyl)-1,4-diazepane?
The canonical SMILES for 2-(2-iodoethyl)-1,4-diazepane is ICCC1CNCCCN1.
What is the InChIKey of 2-(2-iodoethyl)-1,4-diazepane?
The InChIKey is RUCQAXSPFQVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15IN2/c8-3-2-7-6-9-4-1-5-10-7/h7,9-10H,1-6H2.
What are the key properties of 2-(2-iodoethyl)-1,4-diazepane?
2-(2-iodoethyl)-1,4-diazepane has a molecular weight of 254.11 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoethyl)-1,4-diazepane is sourced from PubChem (CID 126661852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).