1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one

C8H13NO — CID 116569967

IUPAC1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CCNC1
InChIInChI=1S/C8H13NO/c1-3-7(10)8(2)4-5-9-6-8/h3,9H,1,4-6H2,2H3
InChIKeyOTYDOYCPCRXXAB-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds2

About 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one

1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one (PubChem CID 116569967) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one
PubChem CID116569967
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CCNC1
InChIInChI=1S/C8H13NO/c1-3-7(10)8(2)4-5-9-6-8/h3,9H,1,4-6H2,2H3
InChIKeyOTYDOYCPCRXXAB-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-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 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one (CID 116569967) is 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one is C=CC(=O)C1(C)CCNC1.
What is the InChIKey of 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one?
The InChIKey is OTYDOYCPCRXXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-7(10)8(2)4-5-9-6-8/h3,9H,1,4-6H2,2H3.
What are the key properties of 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one?
1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 116569967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).