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

C6H9ClN2O5S — CID 146346747

IUPAC(2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESO=C1N2CC(CCC2Cl)N1OS(=O)(=O)O
InChIInChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)
InChIKeyQVRLUCMSCRIFNS-UHFFFAOYSA-N
MW256.67 g/mol
LogP0.19
Rot. Bonds2

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

(2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 146346747) has the molecular formula C6H9ClN2O5S and a molecular weight of 256.67 g/mol. Its IUPAC name is (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID146346747
Molecular FormulaC6H9ClN2O5S
Molecular Weight256.67 g/mol
Exact Mass255.99
IUPAC Name(2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESO=C1N2CC(CCC2Cl)N1OS(=O)(=O)O
InChIInChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)
InChIKeyQVRLUCMSCRIFNS-UHFFFAOYSA-N
XLogP0.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 146346747) is (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is O=C1N2CC(CCC2Cl)N1OS(=O)(=O)O.
What is the InChIKey of (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is QVRLUCMSCRIFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13).
What are the key properties of (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 256.67 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 146346747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).