3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

C7H9NO2 — CID 58221634

IUPAC3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#CC1(O)CCN(C)C1=O
InChIInChI=1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3
InChIKeyRKJOSOCBDGSTIJ-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.79
Rot. Bonds

About 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 58221634) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID58221634
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#CC1(O)CCN(C)C1=O
InChIInChI=1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3
InChIKeyRKJOSOCBDGSTIJ-UHFFFAOYSA-N
XLogP-0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 58221634) is 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is C#CC1(O)CCN(C)C1=O.
What is the InChIKey of 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is RKJOSOCBDGSTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3.
What are the key properties of 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?
3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 139.15 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 58221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).