(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione

C5H6N2O2 — CID 55287478

IUPAC(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
SMILESO=C1NC(=O)[C@@H]2C[C@@H]2N1
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)6-5(9)7-4/h2-3H,1H2,(H2,6,7,8,9)/t2-,3+/m1/s1
InChIKeyBOGQNARPJIERKV-GBXIJSLDSA-N
MW126.11 g/mol
LogP-0.79
Rot. Bonds

About (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione

(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione (PubChem CID 55287478) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione.

Molecular Properties

Compound Name(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
PubChem CID55287478
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
SMILESO=C1NC(=O)[C@@H]2C[C@@H]2N1
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)6-5(9)7-4/h2-3H,1H2,(H2,6,7,8,9)/t2-,3+/m1/s1
InChIKeyBOGQNARPJIERKV-GBXIJSLDSA-N
XLogP-0.79
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 ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione?
The IUPAC name of (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione (CID 55287478) is (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione.
What is the SMILES notation for (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione?
The canonical SMILES for (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione is O=C1NC(=O)[C@@H]2C[C@@H]2N1.
What is the InChIKey of (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione?
The InChIKey is BOGQNARPJIERKV-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-4-2-1-3(2)6-5(9)7-4/h2-3H,1H2,(H2,6,7,8,9)/t2-,3+/m1/s1.
What are the key properties of (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione?
(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione has a molecular weight of 126.11 g/mol, XLogP of -0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione is sourced from PubChem (CID 55287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).