1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C6H8N2O — CID 141382018

IUPAC1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CCN1C2
InChIInChI=1S/C6H8N2O/c9-6-7-5-2-1-3-8(6)4-5/h1-2,5H,3-4H2,(H,7,9)
InChIKeyOHIQYUVMAUNEHK-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.05
Rot. Bonds

About 1,6-diazabicyclo[3.2.1]oct-3-en-7-one

1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 141382018) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID141382018
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CCN1C2
InChIInChI=1S/C6H8N2O/c9-6-7-5-2-1-3-8(6)4-5/h1-2,5H,3-4H2,(H,7,9)
InChIKeyOHIQYUVMAUNEHK-UHFFFAOYSA-N
XLogP-0.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.05
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 1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 141382018) is 1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 1,6-diazabicyclo[3.2.1]oct-3-en-7-one is O=C1NC2C=CCN1C2.
What is the InChIKey of 1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is OHIQYUVMAUNEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c9-6-7-5-2-1-3-8(6)4-5/h1-2,5H,3-4H2,(H,7,9).
What are the key properties of 1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 124.14 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 141382018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).