3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C5H6N2O2 — CID 19936394

IUPAC3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NNC(=O)C2CC12
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)5(9)7-6-4/h2-3H,1H2,(H,6,8)(H,7,9)
InChIKeyJUDZQAANDBTZIQ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-1.22
Rot. Bonds

About 3,4-diazabicyclo[4.1.0]heptane-2,5-dione

3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 19936394) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID19936394
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NNC(=O)C2CC12
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)5(9)7-6-4/h2-3H,1H2,(H,6,8)(H,7,9)
InChIKeyJUDZQAANDBTZIQ-UHFFFAOYSA-N
XLogP-1.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 19936394) is 3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3,4-diazabicyclo[4.1.0]heptane-2,5-dione is O=C1NNC(=O)C2CC12.
What is the InChIKey of 3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is JUDZQAANDBTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-4-2-1-3(2)5(9)7-6-4/h2-3H,1H2,(H,6,8)(H,7,9).
What are the key properties of 3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 126.11 g/mol, XLogP of -1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 19936394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).