5-(iodomethyl)-3-methylideneoxolan-2-one

C6H7IO2 — CID 12739578

IUPAC5-(iodomethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CI)OC1=O
InChIInChI=1S/C6H7IO2/c1-4-2-5(3-7)9-6(4)8/h5H,1-3H2
InChIKeyDATMEPVMKCXILS-UHFFFAOYSA-N
MW238.02 g/mol
LogP1.29
Rot. Bonds1

About 5-(iodomethyl)-3-methylideneoxolan-2-one

5-(iodomethyl)-3-methylideneoxolan-2-one (PubChem CID 12739578) has the molecular formula C6H7IO2 and a molecular weight of 238.02 g/mol. Its IUPAC name is 5-(iodomethyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(iodomethyl)-3-methylideneoxolan-2-one
PubChem CID12739578
Molecular FormulaC6H7IO2
Molecular Weight238.02 g/mol
Exact Mass237.95
IUPAC Name5-(iodomethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CI)OC1=O
InChIInChI=1S/C6H7IO2/c1-4-2-5(3-7)9-6(4)8/h5H,1-3H2
InChIKeyDATMEPVMKCXILS-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.02
LogP ≤ 51.29
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(iodomethyl)-3-methylideneoxolan-2-one (CID 12739578) is 5-(iodomethyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(iodomethyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(iodomethyl)-3-methylideneoxolan-2-one is C=C1CC(CI)OC1=O.
What is the InChIKey of 5-(iodomethyl)-3-methylideneoxolan-2-one?
The InChIKey is DATMEPVMKCXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IO2/c1-4-2-5(3-7)9-6(4)8/h5H,1-3H2.
What are the key properties of 5-(iodomethyl)-3-methylideneoxolan-2-one?
5-(iodomethyl)-3-methylideneoxolan-2-one has a molecular weight of 238.02 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 12739578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).