4-azatricyclo[3.3.1.02,8]non-6-en-3-one

C8H9NO — CID 55286586

IUPAC4-azatricyclo[3.3.1.02,8]non-6-en-3-one
SMILESO=C1NC2C=CC3C(C2)C13
InChIInChI=1S/C8H9NO/c10-8-7-5-2-1-4(9-8)3-6(5)7/h1-2,4-7H,3H2,(H,9,10)
InChIKeyMBEQAICBGTUUPP-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.31
Rot. Bonds

About 4-azatricyclo[3.3.1.02,8]non-6-en-3-one

4-azatricyclo[3.3.1.02,8]non-6-en-3-one (PubChem CID 55286586) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-azatricyclo[3.3.1.02,8]non-6-en-3-one.

Molecular Properties

Compound Name4-azatricyclo[3.3.1.02,8]non-6-en-3-one
PubChem CID55286586
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-azatricyclo[3.3.1.02,8]non-6-en-3-one
SMILESO=C1NC2C=CC3C(C2)C13
InChIInChI=1S/C8H9NO/c10-8-7-5-2-1-4(9-8)3-6(5)7/h1-2,4-7H,3H2,(H,9,10)
InChIKeyMBEQAICBGTUUPP-UHFFFAOYSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[3.3.1.02,8]non-6-en-3-one?
The IUPAC name of 4-azatricyclo[3.3.1.02,8]non-6-en-3-one (CID 55286586) is 4-azatricyclo[3.3.1.02,8]non-6-en-3-one.
What is the SMILES notation for 4-azatricyclo[3.3.1.02,8]non-6-en-3-one?
The canonical SMILES for 4-azatricyclo[3.3.1.02,8]non-6-en-3-one is O=C1NC2C=CC3C(C2)C13.
What is the InChIKey of 4-azatricyclo[3.3.1.02,8]non-6-en-3-one?
The InChIKey is MBEQAICBGTUUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-7-5-2-1-4(9-8)3-6(5)7/h1-2,4-7H,3H2,(H,9,10).
What are the key properties of 4-azatricyclo[3.3.1.02,8]non-6-en-3-one?
4-azatricyclo[3.3.1.02,8]non-6-en-3-one has a molecular weight of 135.17 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[3.3.1.02,8]non-6-en-3-one is sourced from PubChem (CID 55286586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).