[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C9H9N3O6S — CID 122668325

IUPAC[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C9H9N3O6S/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16/h1-2,4,7H,3,5H2,(H,14,15,16)
InChIKeyXAJIVSGEFCPILG-UHFFFAOYSA-N
MW287.25 g/mol
LogP-0.09
Rot. Bonds3

About [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 122668325) has the molecular formula C9H9N3O6S and a molecular weight of 287.25 g/mol. Its IUPAC name is [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID122668325
Molecular FormulaC9H9N3O6S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C9H9N3O6S/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16/h1-2,4,7H,3,5H2,(H,14,15,16)
InChIKeyXAJIVSGEFCPILG-UHFFFAOYSA-N
XLogP-0.09
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 122668325) is [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is O=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)O.
What is the InChIKey of [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is XAJIVSGEFCPILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6S/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16/h1-2,4,7H,3,5H2,(H,14,15,16).
What are the key properties of [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 287.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 122668325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).