3-iododioxan-4-one

C4H5IO3 — CID 135349983

IUPAC3-iododioxan-4-one
SMILESO=C1CCOOC1I
InChIInChI=1S/C4H5IO3/c5-4-3(6)1-2-7-8-4/h4H,1-2H2
InChIKeyZPCHNVYFMOFTNV-UHFFFAOYSA-N
MW227.98 g/mol
LogP0.67
Rot. Bonds

About 3-iododioxan-4-one

3-iododioxan-4-one (PubChem CID 135349983) has the molecular formula C4H5IO3 and a molecular weight of 227.98 g/mol. Its IUPAC name is 3-iododioxan-4-one.

Molecular Properties

Compound Name3-iododioxan-4-one
PubChem CID135349983
Molecular FormulaC4H5IO3
Molecular Weight227.98 g/mol
Exact Mass227.93
IUPAC Name3-iododioxan-4-one
SMILESO=C1CCOOC1I
InChIInChI=1S/C4H5IO3/c5-4-3(6)1-2-7-8-4/h4H,1-2H2
InChIKeyZPCHNVYFMOFTNV-UHFFFAOYSA-N
XLogP0.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.98
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-aminooxolan-3-one
CID 70105580
dioxan-4-one
CID 18362363
3-bromooxan-4-one
CID 22224541
3-sulfanyloxan-4-one
CID 57433279
2-methyloxan-3-one
CID 11073379
7-iodo-6-methyl-1,5-dioxocan-2-one
CID 10423226
5-bromooxepan-4-one
CID 163595187
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
(3R)-3-phenyloxan-4-one
CID 95165340
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
CID 101089137
(5R,6S)-5-iodo-6-methyloxan-2-one
CID 134865447

Frequently Asked Questions

What is the IUPAC name of 3-iododioxan-4-one?
The IUPAC name of 3-iododioxan-4-one (CID 135349983) is 3-iododioxan-4-one.
What is the SMILES notation for 3-iododioxan-4-one?
The canonical SMILES for 3-iododioxan-4-one is O=C1CCOOC1I.
What is the InChIKey of 3-iododioxan-4-one?
The InChIKey is ZPCHNVYFMOFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IO3/c5-4-3(6)1-2-7-8-4/h4H,1-2H2.
What are the key properties of 3-iododioxan-4-one?
3-iododioxan-4-one has a molecular weight of 227.98 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iododioxan-4-one is sourced from PubChem (CID 135349983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).