1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one

C9H12N2O — CID 54121837

IUPAC1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one
SMILESO=C1CCCCc2cn(cn2)C1
InChIInChI=1S/C9H12N2O/c12-9-4-2-1-3-8-5-11(6-9)7-10-8/h5,7H,1-4,6H2
InChIKeyNOGHTPXWAQPJOX-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.18
Rot. Bonds

About 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one

1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one (PubChem CID 54121837) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one.

Molecular Properties

Compound Name1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one
PubChem CID54121837
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one
SMILESO=C1CCCCc2cn(cn2)C1
InChIInChI=1S/C9H12N2O/c12-9-4-2-1-3-8-5-11(6-9)7-10-8/h5,7H,1-4,6H2
InChIKeyNOGHTPXWAQPJOX-UHFFFAOYSA-N
XLogP1.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one?
The IUPAC name of 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one (CID 54121837) is 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one.
What is the SMILES notation for 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one?
The canonical SMILES for 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one is O=C1CCCCc2cn(cn2)C1.
What is the InChIKey of 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one?
The InChIKey is NOGHTPXWAQPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-4-2-1-3-8-5-11(6-9)7-10-8/h5,7H,1-4,6H2.
What are the key properties of 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one?
1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one has a molecular weight of 164.21 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diazabicyclo[6.2.1]undeca-8(11),9-dien-3-one is sourced from PubChem (CID 54121837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).