3,4-diazabicyclo[4.1.0]heptan-2-one

C5H8N2O — CID 84647666

IUPAC3,4-diazabicyclo[4.1.0]heptan-2-one
SMILESO=C1NNCC2CC12
InChIInChI=1S/C5H8N2O/c8-5-4-1-3(4)2-6-7-5/h3-4,6H,1-2H2,(H,7,8)
InChIKeySVVLYHZBMPFTHS-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.74
Rot. Bonds

About 3,4-diazabicyclo[4.1.0]heptan-2-one

3,4-diazabicyclo[4.1.0]heptan-2-one (PubChem CID 84647666) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 3,4-diazabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3,4-diazabicyclo[4.1.0]heptan-2-one
PubChem CID84647666
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name3,4-diazabicyclo[4.1.0]heptan-2-one
SMILESO=C1NNCC2CC12
InChIInChI=1S/C5H8N2O/c8-5-4-1-3(4)2-6-7-5/h3-4,6H,1-2H2,(H,7,8)
InChIKeySVVLYHZBMPFTHS-UHFFFAOYSA-N
XLogP-0.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936394
(6R)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 90977422
3-Methyl-3,4-diazabicyclo[4.1.0]heptan-2-one
CID 84647896
(1S,6R)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 93503347
(1R,6R)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98084355
(1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98084357

Frequently Asked Questions

What is the IUPAC name of 3,4-diazabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3,4-diazabicyclo[4.1.0]heptan-2-one (CID 84647666) is 3,4-diazabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3,4-diazabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3,4-diazabicyclo[4.1.0]heptan-2-one is O=C1NNCC2CC12.
What is the InChIKey of 3,4-diazabicyclo[4.1.0]heptan-2-one?
The InChIKey is SVVLYHZBMPFTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c8-5-4-1-3(4)2-6-7-5/h3-4,6H,1-2H2,(H,7,8).
What are the key properties of 3,4-diazabicyclo[4.1.0]heptan-2-one?
3,4-diazabicyclo[4.1.0]heptan-2-one has a molecular weight of 112.13 g/mol, XLogP of -0.74, 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]heptan-2-one is sourced from PubChem (CID 84647666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).