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

C7H10Cl2N2O5S — CID 146337173

IUPAC[2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CC(CCC2C(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H10Cl2N2O5S/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h4-6H,1-3H2,(H,13,14,15)
InChIKeyXQTGJAKIJGMRNY-UHFFFAOYSA-N
MW305.14 g/mol
LogP0.79
Rot. Bonds3

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

[2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 146337173) has the molecular formula C7H10Cl2N2O5S and a molecular weight of 305.14 g/mol. Its IUPAC name is [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID146337173
Molecular FormulaC7H10Cl2N2O5S
Molecular Weight305.14 g/mol
Exact Mass303.97
IUPAC Name[2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CC(CCC2C(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H10Cl2N2O5S/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h4-6H,1-3H2,(H,13,14,15)
InChIKeyXQTGJAKIJGMRNY-UHFFFAOYSA-N
XLogP0.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 146337173) is [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2CC(CCC2C(Cl)Cl)N1OS(=O)(=O)O.
What is the InChIKey of [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XQTGJAKIJGMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2N2O5S/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h4-6H,1-3H2,(H,13,14,15).
What are the key properties of [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 305.14 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 146337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).