5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol

C7H11I2NO3 — CID 135280598

IUPAC5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol
SMILESOCCCCCC1=NOC(I)(I)O1
InChIInChI=1S/C7H11I2NO3/c8-7(9)12-6(10-13-7)4-2-1-3-5-11/h11H,1-5H2
InChIKeyQDABCGZUNJRVRE-UHFFFAOYSA-N
MW410.98 g/mol
LogP2.38
Rot. Bonds5

About 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol

5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol (PubChem CID 135280598) has the molecular formula C7H11I2NO3 and a molecular weight of 410.98 g/mol. Its IUPAC name is 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol
PubChem CID135280598
Molecular FormulaC7H11I2NO3
Molecular Weight410.98 g/mol
Exact Mass410.88
IUPAC Name5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol
SMILESOCCCCCC1=NOC(I)(I)O1
InChIInChI=1S/C7H11I2NO3/c8-7(9)12-6(10-13-7)4-2-1-3-5-11/h11H,1-5H2
InChIKeyQDABCGZUNJRVRE-UHFFFAOYSA-N
XLogP2.38
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol?
The IUPAC name of 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol (CID 135280598) is 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol.
What is the SMILES notation for 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol?
The canonical SMILES for 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol is OCCCCCC1=NOC(I)(I)O1.
What is the InChIKey of 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol?
The InChIKey is QDABCGZUNJRVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I2NO3/c8-7(9)12-6(10-13-7)4-2-1-3-5-11/h11H,1-5H2.
What are the key properties of 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol?
5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol has a molecular weight of 410.98 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-diiodo-1,4,2-dioxazol-3-yl)pentan-1-ol is sourced from PubChem (CID 135280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).