3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate

C8H15NO3 — CID 175014118

IUPAC3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate
SMILESC=CC1CCN(CCO)C1=O.O
InChIInChI=1S/C8H13NO2.H2O/c1-2-7-3-4-9(5-6-10)8(7)11;/h2,7,10H,1,3-6H2;1H2
InChIKeyKOACKEAKGACFEX-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.81
Rot. Bonds3

About 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate

3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate (PubChem CID 175014118) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate.

Molecular Properties

Compound Name3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate
PubChem CID175014118
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate
SMILESC=CC1CCN(CCO)C1=O.O
InChIInChI=1S/C8H13NO2.H2O/c1-2-7-3-4-9(5-6-10)8(7)11;/h2,7,10H,1,3-6H2;1H2
InChIKeyKOACKEAKGACFEX-UHFFFAOYSA-N
XLogP-0.81
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate?
The IUPAC name of 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate (CID 175014118) is 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate.
What is the SMILES notation for 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate?
The canonical SMILES for 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate is C=CC1CCN(CCO)C1=O.O.
What is the InChIKey of 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate?
The InChIKey is KOACKEAKGACFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.H2O/c1-2-7-3-4-9(5-6-10)8(7)11;/h2,7,10H,1,3-6H2;1H2.
What are the key properties of 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate?
3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate has a molecular weight of 173.21 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one;hydrate is sourced from PubChem (CID 175014118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).