3,9-diazabicyclo[3.3.1]non-6-en-2-one

C7H10N2O — CID 69409088

IUPAC3,9-diazabicyclo[3.3.1]non-6-en-2-one
SMILESO=C1NCC2C=CCC1N2
InChIInChI=1S/C7H10N2O/c10-7-6-3-1-2-5(9-6)4-8-7/h1-2,5-6,9H,3-4H2,(H,8,10)
InChIKeySEGYEMLJAIAEDM-UHFFFAOYSA-N
MW138.17 g/mol
LogP-0.60
Rot. Bonds

About 3,9-diazabicyclo[3.3.1]non-6-en-2-one

3,9-diazabicyclo[3.3.1]non-6-en-2-one (PubChem CID 69409088) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,9-diazabicyclo[3.3.1]non-6-en-2-one.

Molecular Properties

Compound Name3,9-diazabicyclo[3.3.1]non-6-en-2-one
PubChem CID69409088
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3,9-diazabicyclo[3.3.1]non-6-en-2-one
SMILESO=C1NCC2C=CCC1N2
InChIInChI=1S/C7H10N2O/c10-7-6-3-1-2-5(9-6)4-8-7/h1-2,5-6,9H,3-4H2,(H,8,10)
InChIKeySEGYEMLJAIAEDM-UHFFFAOYSA-N
XLogP-0.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,9-diazabicyclo[3.3.1]non-6-en-2-one?
The IUPAC name of 3,9-diazabicyclo[3.3.1]non-6-en-2-one (CID 69409088) is 3,9-diazabicyclo[3.3.1]non-6-en-2-one.
What is the SMILES notation for 3,9-diazabicyclo[3.3.1]non-6-en-2-one?
The canonical SMILES for 3,9-diazabicyclo[3.3.1]non-6-en-2-one is O=C1NCC2C=CCC1N2.
What is the InChIKey of 3,9-diazabicyclo[3.3.1]non-6-en-2-one?
The InChIKey is SEGYEMLJAIAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c10-7-6-3-1-2-5(9-6)4-8-7/h1-2,5-6,9H,3-4H2,(H,8,10).
What are the key properties of 3,9-diazabicyclo[3.3.1]non-6-en-2-one?
3,9-diazabicyclo[3.3.1]non-6-en-2-one has a molecular weight of 138.17 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[3.3.1]non-6-en-2-one is sourced from PubChem (CID 69409088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).