1-ethenylpyrrolidin-2-one;hydron;methyl sulfate

C7H13NO5S — CID 161223280

IUPAC1-ethenylpyrrolidin-2-one;hydron;methyl sulfate
SMILESC=CN1CCCC1=O.COS(=O)(=O)[O-].[H+]
InChIInChI=1S/C6H9NO.CH4O4S/c1-2-7-5-3-4-6(7)8;1-5-6(2,3)4/h2H,1,3-5H2;1H3,(H,2,3,4)
InChIKeyUXUHZCGFAFCHSX-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.04
Rot. Bonds2

About 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate

1-ethenylpyrrolidin-2-one;hydron;methyl sulfate (PubChem CID 161223280) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;hydron;methyl sulfate
PubChem CID161223280
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name1-ethenylpyrrolidin-2-one;hydron;methyl sulfate
SMILESC=CN1CCCC1=O.COS(=O)(=O)[O-].[H+]
InChIInChI=1S/C6H9NO.CH4O4S/c1-2-7-5-3-4-6(7)8;1-5-6(2,3)4/h2H,1,3-5H2;1H3,(H,2,3,4)
InChIKeyUXUHZCGFAFCHSX-UHFFFAOYSA-N
XLogP-0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-ethenylpyrrolidin-2-one;2-(2-hydroxyethoxy)ethanol
CID 174919538
ethenyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
CID 174989459
tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
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1-ethenylpyrrolidin-2-one;2-methylbut-2-enamide
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CID 70547170

Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate?
The IUPAC name of 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate (CID 161223280) is 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate is C=CN1CCCC1=O.COS(=O)(=O)[O-].[H+].
What is the InChIKey of 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate?
The InChIKey is UXUHZCGFAFCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.CH4O4S/c1-2-7-5-3-4-6(7)8;1-5-6(2,3)4/h2H,1,3-5H2;1H3,(H,2,3,4).
What are the key properties of 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate?
1-ethenylpyrrolidin-2-one;hydron;methyl sulfate has a molecular weight of 223.25 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;hydron;methyl sulfate is sourced from PubChem (CID 161223280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).