3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one

C9H9NO — CID 55286164

IUPAC3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
SMILESO=C1NC2C3C=CC(C=C3)C12
InChIInChI=1S/C9H9NO/c11-9-7-5-1-3-6(4-2-5)8(7)10-9/h1-8H,(H,10,11)
InChIKeyQBGKDSYHIOALHO-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.47
Rot. Bonds

About 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one

3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one (PubChem CID 55286164) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one.

Molecular Properties

Compound Name3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
PubChem CID55286164
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
SMILESO=C1NC2C3C=CC(C=C3)C12
InChIInChI=1S/C9H9NO/c11-9-7-5-1-3-6(4-2-5)8(7)10-9/h1-8H,(H,10,11)
InChIKeyQBGKDSYHIOALHO-UHFFFAOYSA-N
XLogP0.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.47
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 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one?
The IUPAC name of 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one (CID 55286164) is 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one.
What is the SMILES notation for 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one?
The canonical SMILES for 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one is O=C1NC2C3C=CC(C=C3)C12.
What is the InChIKey of 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one?
The InChIKey is QBGKDSYHIOALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-9-7-5-1-3-6(4-2-5)8(7)10-9/h1-8H,(H,10,11).
What are the key properties of 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one?
3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one has a molecular weight of 147.18 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one is sourced from PubChem (CID 55286164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).