1,2-diazabicyclo[3.1.0]hexan-3-one

C4H6N2O — CID 90691368

IUPAC1,2-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1CC2CN2N1
InChIInChI=1S/C4H6N2O/c7-4-1-3-2-6(3)5-4/h3H,1-2H2,(H,5,7)
InChIKeyLPECPNVMOUDKAJ-UHFFFAOYSA-N
MW98.11 g/mol
LogP-0.89
Rot. Bonds

About 1,2-diazabicyclo[3.1.0]hexan-3-one

1,2-diazabicyclo[3.1.0]hexan-3-one (PubChem CID 90691368) has the molecular formula C4H6N2O and a molecular weight of 98.11 g/mol. Its IUPAC name is 1,2-diazabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name1,2-diazabicyclo[3.1.0]hexan-3-one
PubChem CID90691368
Molecular FormulaC4H6N2O
Molecular Weight98.11 g/mol
Exact Mass98.05
IUPAC Name1,2-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1CC2CN2N1
InChIInChI=1S/C4H6N2O/c7-4-1-3-2-6(3)5-4/h3H,1-2H2,(H,5,7)
InChIKeyLPECPNVMOUDKAJ-UHFFFAOYSA-N
XLogP-0.89
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.11
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diazabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 1,2-diazabicyclo[3.1.0]hexan-3-one (CID 90691368) is 1,2-diazabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 1,2-diazabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 1,2-diazabicyclo[3.1.0]hexan-3-one is O=C1CC2CN2N1.
What is the InChIKey of 1,2-diazabicyclo[3.1.0]hexan-3-one?
The InChIKey is LPECPNVMOUDKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O/c7-4-1-3-2-6(3)5-4/h3H,1-2H2,(H,5,7).
What are the key properties of 1,2-diazabicyclo[3.1.0]hexan-3-one?
1,2-diazabicyclo[3.1.0]hexan-3-one has a molecular weight of 98.11 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diazabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 90691368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).