7-iodo-6-methyl-1,5-dioxocan-2-one

C7H11IO3 — CID 10423226

IUPAC7-iodo-6-methyl-1,5-dioxocan-2-one
SMILESCC1OCCC(=O)OCC1I
InChIInChI=1S/C7H11IO3/c1-5-6(8)4-11-7(9)2-3-10-5/h5-6H,2-4H2,1H3
InChIKeyVIMFZOJHGXFWOR-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.14
Rot. Bonds

About 7-iodo-6-methyl-1,5-dioxocan-2-one

7-iodo-6-methyl-1,5-dioxocan-2-one (PubChem CID 10423226) has the molecular formula C7H11IO3 and a molecular weight of 270.07 g/mol. Its IUPAC name is 7-iodo-6-methyl-1,5-dioxocan-2-one.

Molecular Properties

Compound Name7-iodo-6-methyl-1,5-dioxocan-2-one
PubChem CID10423226
Molecular FormulaC7H11IO3
Molecular Weight270.07 g/mol
Exact Mass269.98
IUPAC Name7-iodo-6-methyl-1,5-dioxocan-2-one
SMILESCC1OCCC(=O)OCC1I
InChIInChI=1S/C7H11IO3/c1-5-6(8)4-11-7(9)2-3-10-5/h5-6H,2-4H2,1H3
InChIKeyVIMFZOJHGXFWOR-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-6-methyl-1,5-dioxocan-2-one?
The IUPAC name of 7-iodo-6-methyl-1,5-dioxocan-2-one (CID 10423226) is 7-iodo-6-methyl-1,5-dioxocan-2-one.
What is the SMILES notation for 7-iodo-6-methyl-1,5-dioxocan-2-one?
The canonical SMILES for 7-iodo-6-methyl-1,5-dioxocan-2-one is CC1OCCC(=O)OCC1I.
What is the InChIKey of 7-iodo-6-methyl-1,5-dioxocan-2-one?
The InChIKey is VIMFZOJHGXFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO3/c1-5-6(8)4-11-7(9)2-3-10-5/h5-6H,2-4H2,1H3.
What are the key properties of 7-iodo-6-methyl-1,5-dioxocan-2-one?
7-iodo-6-methyl-1,5-dioxocan-2-one has a molecular weight of 270.07 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-6-methyl-1,5-dioxocan-2-one is sourced from PubChem (CID 10423226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).