(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

C4H4N2O2 — CID 22812127

IUPAC(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1N[C@H]2OC=N[C@@H]12
InChIInChI=1S/C4H4N2O2/c7-3-2-4(6-3)8-1-5-2/h1-2,4H,(H,6,7)/t2-,4-/m0/s1
InChIKeyWDFDRKNYPVBAOK-OKKQSCSOSA-N
MW112.09 g/mol
LogP-1.13
Rot. Bonds

About (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 22812127) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
PubChem CID22812127
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1N[C@H]2OC=N[C@@H]12
InChIInChI=1S/C4H4N2O2/c7-3-2-4(6-3)8-1-5-2/h1-2,4H,(H,6,7)/t2-,4-/m0/s1
InChIKeyWDFDRKNYPVBAOK-OKKQSCSOSA-N
XLogP-1.13
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (CID 22812127) is (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is O=C1N[C@H]2OC=N[C@@H]12.
What is the InChIKey of (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is WDFDRKNYPVBAOK-OKKQSCSOSA-N. The full InChI is InChI=1S/C4H4N2O2/c7-3-2-4(6-3)8-1-5-2/h1-2,4H,(H,6,7)/t2-,4-/m0/s1.
What are the key properties of (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
(1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 112.09 g/mol, XLogP of -1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 22812127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).