2-(iodomethyl)oxepane

C7H13IO — CID 2763025

IUPAC2-(iodomethyl)oxepane
SMILESICC1CCCCCO1
InChIInChI=1S/C7H13IO/c8-6-7-4-2-1-3-5-9-7/h7H,1-6H2
InChIKeyGGGYXZYJTQDNEZ-UHFFFAOYSA-N
MW240.08 g/mol
LogP2.38
Rot. Bonds1

About 2-(iodomethyl)oxepane

2-(iodomethyl)oxepane (PubChem CID 2763025) has the molecular formula C7H13IO and a molecular weight of 240.08 g/mol. Its IUPAC name is 2-(iodomethyl)oxepane.

Molecular Properties

Compound Name2-(iodomethyl)oxepane
PubChem CID2763025
Molecular FormulaC7H13IO
Molecular Weight240.08 g/mol
Exact Mass240.00
IUPAC Name2-(iodomethyl)oxepane
SMILESICC1CCCCCO1
InChIInChI=1S/C7H13IO/c8-6-7-4-2-1-3-5-9-7/h7H,1-6H2
InChIKeyGGGYXZYJTQDNEZ-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(iodomethyl)oxepane?
The IUPAC name of 2-(iodomethyl)oxepane (CID 2763025) is 2-(iodomethyl)oxepane.
What is the SMILES notation for 2-(iodomethyl)oxepane?
The canonical SMILES for 2-(iodomethyl)oxepane is ICC1CCCCCO1.
What is the InChIKey of 2-(iodomethyl)oxepane?
The InChIKey is GGGYXZYJTQDNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO/c8-6-7-4-2-1-3-5-9-7/h7H,1-6H2.
What are the key properties of 2-(iodomethyl)oxepane?
2-(iodomethyl)oxepane has a molecular weight of 240.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)oxepane is sourced from PubChem (CID 2763025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).