5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one

C12H11IO2 — CID 11289970

IUPAC5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(CI)(c2ccccc2)OC1=O
InChIInChI=1S/C12H11IO2/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyLRFQOHDLAVEYSZ-UHFFFAOYSA-N
MW314.12 g/mol
LogP2.82
Rot. Bonds2

About 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one

5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one (PubChem CID 11289970) has the molecular formula C12H11IO2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one
PubChem CID11289970
Molecular FormulaC12H11IO2
Molecular Weight314.12 g/mol
Exact Mass313.98
IUPAC Name5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(CI)(c2ccccc2)OC1=O
InChIInChI=1S/C12H11IO2/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyLRFQOHDLAVEYSZ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 52.82
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-methylidene-5-phenyloxolan-2-one?
The IUPAC name of 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one (CID 11289970) is 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one is C=C1CC(CI)(c2ccccc2)OC1=O.
What is the InChIKey of 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is LRFQOHDLAVEYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO2/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6H,1,7-8H2.
What are the key properties of 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one?
5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 314.12 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-3-methylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 11289970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).