3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one

C9H15NO — CID 116568450

IUPAC3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CCNC1
InChIInChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h5,8,10H,3-4,6H2,1-2H3
InChIKeyCXXPXVQEGFJOEX-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.13
Rot. Bonds2

About 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one

3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one (PubChem CID 116568450) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one
PubChem CID116568450
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CCNC1
InChIInChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h5,8,10H,3-4,6H2,1-2H3
InChIKeyCXXPXVQEGFJOEX-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one?
The IUPAC name of 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one (CID 116568450) is 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one.
What is the SMILES notation for 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one?
The canonical SMILES for 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one is CC(C)=CC(=O)C1CCNC1.
What is the InChIKey of 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one?
The InChIKey is CXXPXVQEGFJOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)5-9(11)8-3-4-10-6-8/h5,8,10H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one?
3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one has a molecular weight of 153.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrrolidin-3-ylbut-2-en-1-one is sourced from PubChem (CID 116568450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).