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

C7H9N3O5S — CID 140790780

IUPAC(2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILES[C-]#[N+]C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14)
InChIKeyKMLPQWWNADCWBM-UHFFFAOYSA-N
MW247.23 g/mol
LogP-0.13
Rot. Bonds2

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

(2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 140790780) has the molecular formula C7H9N3O5S and a molecular weight of 247.23 g/mol. Its IUPAC name is (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID140790780
Molecular FormulaC7H9N3O5S
Molecular Weight247.23 g/mol
Exact Mass247.03
IUPAC Name(2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILES[C-]#[N+]C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14)
InChIKeyKMLPQWWNADCWBM-UHFFFAOYSA-N
XLogP-0.13
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 140790780) is (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is [C-]#[N+]C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is KMLPQWWNADCWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14).
What are the key properties of (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 140790780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).