7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene

C5H5NO2 — CID 140967492

IUPAC7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene
SMILESC1=CN=C2OOC2C1
InChIInChI=1S/C5H5NO2/c1-2-4-5(6-3-1)8-7-4/h1,3-4H,2H2
InChIKeyLHOKSYQSMPMMTJ-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.63
Rot. Bonds

About 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene

7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene (PubChem CID 140967492) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene.

Molecular Properties

Compound Name7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene
PubChem CID140967492
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene
SMILESC1=CN=C2OOC2C1
InChIInChI=1S/C5H5NO2/c1-2-4-5(6-3-1)8-7-4/h1,3-4H,2H2
InChIKeyLHOKSYQSMPMMTJ-UHFFFAOYSA-N
XLogP0.63
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene?
The IUPAC name of 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene (CID 140967492) is 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene.
What is the SMILES notation for 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene?
The canonical SMILES for 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene is C1=CN=C2OOC2C1.
What is the InChIKey of 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene?
The InChIKey is LHOKSYQSMPMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-2-4-5(6-3-1)8-7-4/h1,3-4H,2H2.
What are the key properties of 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene?
7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene has a molecular weight of 111.10 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dioxa-2-azabicyclo[4.2.0]octa-1,3-diene is sourced from PubChem (CID 140967492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).