(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C7H9N3O5S — CID 78102468

IUPAC(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESN#CC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-2,4H2,(H,12,13,14)
InChIKeyJQDYTHSKUVKCRO-UHFFFAOYSA-N
MW247.23 g/mol
LogP-0.49
Rot. Bonds2

About (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 78102468) has the molecular formula C7H9N3O5S and a molecular weight of 247.23 g/mol. Its IUPAC name is (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID78102468
Molecular FormulaC7H9N3O5S
Molecular Weight247.23 g/mol
Exact Mass247.03
IUPAC Name(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESN#CC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-2,4H2,(H,12,13,14)
InChIKeyJQDYTHSKUVKCRO-UHFFFAOYSA-N
XLogP-0.49
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 78102468) is (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is N#CC1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is JQDYTHSKUVKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-2,4H2,(H,12,13,14).
What are the key properties of (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 78102468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).