3-(iodomethyl)oxolan-2-one

C5H7IO2 — CID 15214158

IUPAC3-(iodomethyl)oxolan-2-one
SMILESO=C1OCCC1CI
InChIInChI=1S/C5H7IO2/c6-3-4-1-2-8-5(4)7/h4H,1-3H2
InChIKeyKEKQSXDCLKLPKJ-UHFFFAOYSA-N
MW226.01 g/mol
LogP0.98
Rot. Bonds1

About 3-(iodomethyl)oxolan-2-one

3-(iodomethyl)oxolan-2-one (PubChem CID 15214158) has the molecular formula C5H7IO2 and a molecular weight of 226.01 g/mol. Its IUPAC name is 3-(iodomethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(iodomethyl)oxolan-2-one
PubChem CID15214158
Molecular FormulaC5H7IO2
Molecular Weight226.01 g/mol
Exact Mass225.95
IUPAC Name3-(iodomethyl)oxolan-2-one
SMILESO=C1OCCC1CI
InChIInChI=1S/C5H7IO2/c6-3-4-1-2-8-5(4)7/h4H,1-3H2
InChIKeyKEKQSXDCLKLPKJ-UHFFFAOYSA-N
XLogP0.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.01
LogP ≤ 50.98
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 3-(iodomethyl)oxolan-2-one?
The IUPAC name of 3-(iodomethyl)oxolan-2-one (CID 15214158) is 3-(iodomethyl)oxolan-2-one.
What is the SMILES notation for 3-(iodomethyl)oxolan-2-one?
The canonical SMILES for 3-(iodomethyl)oxolan-2-one is O=C1OCCC1CI.
What is the InChIKey of 3-(iodomethyl)oxolan-2-one?
The InChIKey is KEKQSXDCLKLPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO2/c6-3-4-1-2-8-5(4)7/h4H,1-3H2.
What are the key properties of 3-(iodomethyl)oxolan-2-one?
3-(iodomethyl)oxolan-2-one has a molecular weight of 226.01 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)oxolan-2-one is sourced from PubChem (CID 15214158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).