3-methyl-1-prop-2-ynylpyrrolidin-2-one

C8H11NO — CID 130957901

IUPAC3-methyl-1-prop-2-ynylpyrrolidin-2-one
SMILESC#CCN1CCC(C)C1=O
InChIInChI=1S/C8H11NO/c1-3-5-9-6-4-7(2)8(9)10/h1,7H,4-6H2,2H3
InChIKeyJHRYBTKLSPWVDT-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.49
Rot. Bonds1

About 3-methyl-1-prop-2-ynylpyrrolidin-2-one

3-methyl-1-prop-2-ynylpyrrolidin-2-one (PubChem CID 130957901) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynylpyrrolidin-2-one
PubChem CID130957901
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-methyl-1-prop-2-ynylpyrrolidin-2-one
SMILESC#CCN1CCC(C)C1=O
InChIInChI=1S/C8H11NO/c1-3-5-9-6-4-7(2)8(9)10/h1,7H,4-6H2,2H3
InChIKeyJHRYBTKLSPWVDT-UHFFFAOYSA-N
XLogP0.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-1-prop-2-ynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 3-methyl-1-prop-2-ynylpyrrolidin-2-one (CID 130957901) is 3-methyl-1-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-prop-2-ynylpyrrolidin-2-one is C#CCN1CCC(C)C1=O.
What is the InChIKey of 3-methyl-1-prop-2-ynylpyrrolidin-2-one?
The InChIKey is JHRYBTKLSPWVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-5-9-6-4-7(2)8(9)10/h1,7H,4-6H2,2H3.
What are the key properties of 3-methyl-1-prop-2-ynylpyrrolidin-2-one?
3-methyl-1-prop-2-ynylpyrrolidin-2-one has a molecular weight of 137.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 130957901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).