7-azabicyclo[4.2.2]deca-4,9-dien-8-one

C9H11NO — CID 55286163

IUPAC7-azabicyclo[4.2.2]deca-4,9-dien-8-one
SMILESO=C1NC2C=CCCC1C=C2
InChIInChI=1S/C9H11NO/c11-9-7-3-1-2-4-8(10-9)6-5-7/h2,4-8H,1,3H2,(H,10,11)
InChIKeyXZJJWXGNAQIYML-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.01
Rot. Bonds

About 7-azabicyclo[4.2.2]deca-4,9-dien-8-one

7-azabicyclo[4.2.2]deca-4,9-dien-8-one (PubChem CID 55286163) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 7-azabicyclo[4.2.2]deca-4,9-dien-8-one.

Molecular Properties

Compound Name7-azabicyclo[4.2.2]deca-4,9-dien-8-one
PubChem CID55286163
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name7-azabicyclo[4.2.2]deca-4,9-dien-8-one
SMILESO=C1NC2C=CCCC1C=C2
InChIInChI=1S/C9H11NO/c11-9-7-3-1-2-4-8(10-9)6-5-7/h2,4-8H,1,3H2,(H,10,11)
InChIKeyXZJJWXGNAQIYML-UHFFFAOYSA-N
XLogP1.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.01
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 7-azabicyclo[4.2.2]deca-4,9-dien-8-one?
The IUPAC name of 7-azabicyclo[4.2.2]deca-4,9-dien-8-one (CID 55286163) is 7-azabicyclo[4.2.2]deca-4,9-dien-8-one.
What is the SMILES notation for 7-azabicyclo[4.2.2]deca-4,9-dien-8-one?
The canonical SMILES for 7-azabicyclo[4.2.2]deca-4,9-dien-8-one is O=C1NC2C=CCCC1C=C2.
What is the InChIKey of 7-azabicyclo[4.2.2]deca-4,9-dien-8-one?
The InChIKey is XZJJWXGNAQIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-7-3-1-2-4-8(10-9)6-5-7/h2,4-8H,1,3H2,(H,10,11).
What are the key properties of 7-azabicyclo[4.2.2]deca-4,9-dien-8-one?
7-azabicyclo[4.2.2]deca-4,9-dien-8-one has a molecular weight of 149.19 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.2.2]deca-4,9-dien-8-one is sourced from PubChem (CID 55286163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).