7-(iodomethyl)oxepan-2-one

C7H11IO2 — CID 11807205

IUPAC7-(iodomethyl)oxepan-2-one
SMILESO=C1CCCCC(CI)O1
InChIInChI=1S/C7H11IO2/c8-5-6-3-1-2-4-7(9)10-6/h6H,1-5H2
InChIKeyUPCYMGPAIVROLN-UHFFFAOYSA-N
MW254.07 g/mol
LogP1.91
Rot. Bonds1

About 7-(iodomethyl)oxepan-2-one

7-(iodomethyl)oxepan-2-one (PubChem CID 11807205) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is 7-(iodomethyl)oxepan-2-one.

Molecular Properties

Compound Name7-(iodomethyl)oxepan-2-one
PubChem CID11807205
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Name7-(iodomethyl)oxepan-2-one
SMILESO=C1CCCCC(CI)O1
InChIInChI=1S/C7H11IO2/c8-5-6-3-1-2-4-7(9)10-6/h6H,1-5H2
InChIKeyUPCYMGPAIVROLN-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 7-(iodomethyl)oxepan-2-one?
The IUPAC name of 7-(iodomethyl)oxepan-2-one (CID 11807205) is 7-(iodomethyl)oxepan-2-one.
What is the SMILES notation for 7-(iodomethyl)oxepan-2-one?
The canonical SMILES for 7-(iodomethyl)oxepan-2-one is O=C1CCCCC(CI)O1.
What is the InChIKey of 7-(iodomethyl)oxepan-2-one?
The InChIKey is UPCYMGPAIVROLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO2/c8-5-6-3-1-2-4-7(9)10-6/h6H,1-5H2.
What are the key properties of 7-(iodomethyl)oxepan-2-one?
7-(iodomethyl)oxepan-2-one has a molecular weight of 254.07 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)oxepan-2-one is sourced from PubChem (CID 11807205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).