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

C5H6N2O2 — CID 98084357

IUPAC(1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NNC(=O)[C@H]2C[C@H]12
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)5(9)7-6-4/h2-3H,1H2,(H,6,8)(H,7,9)/t2-,3-/m0/s1
InChIKeyJUDZQAANDBTZIQ-HRFVKAFMSA-N
MW126.11 g/mol
LogP-1.22
Rot. Bonds

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

(1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 98084357) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name(1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID98084357
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name(1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NNC(=O)[C@H]2C[C@H]12
InChIInChI=1S/C5H6N2O2/c8-4-2-1-3(2)5(9)7-6-4/h2-3H,1H2,(H,6,8)(H,7,9)/t2-,3-/m0/s1
InChIKeyJUDZQAANDBTZIQ-HRFVKAFMSA-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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Related Compounds

3-Methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10844454
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
3,4-Diazabicyclo[4.1.0]heptan-2-one
CID 84647666
(1S,6R)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311732
(1R,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311733
(1S,6R)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 93503347
(1S,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98066561
(1R,6R)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98066563
(1R,6R)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98084355

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 98084357) is (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is O=C1NNC(=O)[C@H]2C[C@H]12.
What is the InChIKey of (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is JUDZQAANDBTZIQ-HRFVKAFMSA-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)/t2-,3-/m0/s1.
What are the key properties of (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
(1S,6S)-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 (1S,6S)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 98084357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).