2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one

C8H10INO2 — CID 20598558

IUPAC2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one
SMILESO=C1NC2CC3CC2C(O1)C3I
InChIInChI=1S/C8H10INO2/c9-6-3-1-4-5(2-3)10-8(11)12-7(4)6/h3-7H,1-2H2,(H,10,11)
InChIKeyZDCVYXDBHXOOKK-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.31
Rot. Bonds

About 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one

2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one (PubChem CID 20598558) has the molecular formula C8H10INO2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one.

Molecular Properties

Compound Name2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one
PubChem CID20598558
Molecular FormulaC8H10INO2
Molecular Weight279.08 g/mol
Exact Mass278.98
IUPAC Name2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one
SMILESO=C1NC2CC3CC2C(O1)C3I
InChIInChI=1S/C8H10INO2/c9-6-3-1-4-5(2-3)10-8(11)12-7(4)6/h3-7H,1-2H2,(H,10,11)
InChIKeyZDCVYXDBHXOOKK-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one?
The IUPAC name of 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one (CID 20598558) is 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one.
What is the SMILES notation for 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one?
The canonical SMILES for 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one is O=C1NC2CC3CC2C(O1)C3I.
What is the InChIKey of 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one?
The InChIKey is ZDCVYXDBHXOOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INO2/c9-6-3-1-4-5(2-3)10-8(11)12-7(4)6/h3-7H,1-2H2,(H,10,11).
What are the key properties of 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one?
2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one has a molecular weight of 279.08 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-oxa-6-azatricyclo[5.2.1.03,8]decan-5-one is sourced from PubChem (CID 20598558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).