5-iodooxocan-2-one

C7H11IO2 — CID 10944959

IUPAC5-iodooxocan-2-one
SMILESO=C1CCC(I)CCCO1
InChIInChI=1S/C7H11IO2/c8-6-2-1-5-10-7(9)4-3-6/h6H,1-5H2
InChIKeyWBIUMWGIQWBBBG-UHFFFAOYSA-N
MW254.07 g/mol
LogP1.91
Rot. Bonds

About 5-iodooxocan-2-one

5-iodooxocan-2-one (PubChem CID 10944959) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is 5-iodooxocan-2-one.

Molecular Properties

Compound Name5-iodooxocan-2-one
PubChem CID10944959
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Name5-iodooxocan-2-one
SMILESO=C1CCC(I)CCCO1
InChIInChI=1S/C7H11IO2/c8-6-2-1-5-10-7(9)4-3-6/h6H,1-5H2
InChIKeyWBIUMWGIQWBBBG-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.91
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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Related Compounds

(213C)oxolan-2-one
CID 175700736
1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
CID 174988163
oxolan-2-one;yttrium
CID 157257098
oxolan-2-one;silver
CID 175854718
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
oxolan-2-one;hydrate;hydrochloride
CID 174376382
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471

Frequently Asked Questions

What is the IUPAC name of 5-iodooxocan-2-one?
The IUPAC name of 5-iodooxocan-2-one (CID 10944959) is 5-iodooxocan-2-one.
What is the SMILES notation for 5-iodooxocan-2-one?
The canonical SMILES for 5-iodooxocan-2-one is O=C1CCC(I)CCCO1.
What is the InChIKey of 5-iodooxocan-2-one?
The InChIKey is WBIUMWGIQWBBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO2/c8-6-2-1-5-10-7(9)4-3-6/h6H,1-5H2.
What are the key properties of 5-iodooxocan-2-one?
5-iodooxocan-2-one has a molecular weight of 254.07 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodooxocan-2-one is sourced from PubChem (CID 10944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).