2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C9H9N3O2 — CID 122673562

IUPAC2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CC(c3ncco3)N1C2
InChIInChI=1S/C9H9N3O2/c13-9-11-6-1-2-7(12(9)5-6)8-10-3-4-14-8/h1-4,6-7H,5H2,(H,11,13)
InChIKeyNCDQWBMIGVMWLE-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.68
Rot. Bonds1

About 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122673562) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122673562
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CC(c3ncco3)N1C2
InChIInChI=1S/C9H9N3O2/c13-9-11-6-1-2-7(12(9)5-6)8-10-3-4-14-8/h1-4,6-7H,5H2,(H,11,13)
InChIKeyNCDQWBMIGVMWLE-UHFFFAOYSA-N
XLogP0.68
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122673562) is 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is O=C1NC2C=CC(c3ncco3)N1C2.
What is the InChIKey of 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is NCDQWBMIGVMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-9-11-6-1-2-7(12(9)5-6)8-10-3-4-14-8/h1-4,6-7H,5H2,(H,11,13).
What are the key properties of 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 191.19 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122673562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).