[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C7H9N3O5S — CID 91864613

IUPAC[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN#C[C@H]1CC[C@@H]2CN1C(=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)/t5-,6-/m1/s1
InChIKeyJQDYTHSKUVKCRO-PHDIDXHHSA-N
MW247.23 g/mol
LogP-0.49
Rot. Bonds2

About [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 91864613) has the molecular formula C7H9N3O5S and a molecular weight of 247.23 g/mol. Its IUPAC name is [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID91864613
Molecular FormulaC7H9N3O5S
Molecular Weight247.23 g/mol
Exact Mass247.03
IUPAC Name[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN#C[C@H]1CC[C@@H]2CN1C(=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)/t5-,6-/m1/s1
InChIKeyJQDYTHSKUVKCRO-PHDIDXHHSA-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 [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 91864613) is [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N#C[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is JQDYTHSKUVKCRO-PHDIDXHHSA-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)/t5-,6-/m1/s1.
What are the key properties of [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5R)-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 [(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 91864613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).