(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate

C6H9NO6S — CID 141083451

IUPAC(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate
SMILESCN1C(=O)CCC(OS(=O)(=O)O)C1=O
InChIInChI=1S/C6H9NO6S/c1-7-5(8)3-2-4(6(7)9)13-14(10,11)12/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyRJHDKJFLOCXOEN-UHFFFAOYSA-N
MW223.21 g/mol
LogP-1.05
Rot. Bonds2

About (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate

(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate (PubChem CID 141083451) has the molecular formula C6H9NO6S and a molecular weight of 223.21 g/mol. Its IUPAC name is (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate
PubChem CID141083451
Molecular FormulaC6H9NO6S
Molecular Weight223.21 g/mol
Exact Mass223.02
IUPAC Name(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate
SMILESCN1C(=O)CCC(OS(=O)(=O)O)C1=O
InChIInChI=1S/C6H9NO6S/c1-7-5(8)3-2-4(6(7)9)13-14(10,11)12/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyRJHDKJFLOCXOEN-UHFFFAOYSA-N
XLogP-1.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate?
The IUPAC name of (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate (CID 141083451) is (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate.
What is the SMILES notation for (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate?
The canonical SMILES for (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate is CN1C(=O)CCC(OS(=O)(=O)O)C1=O.
What is the InChIKey of (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate?
The InChIKey is RJHDKJFLOCXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6S/c1-7-5(8)3-2-4(6(7)9)13-14(10,11)12/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate?
(1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate has a molecular weight of 223.21 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,6-dioxopiperidin-3-yl) hydrogen sulfate is sourced from PubChem (CID 141083451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).