1-pyrrolidin-3-ylbut-3-en-1-one

C8H13NO — CID 116568210

IUPAC1-pyrrolidin-3-ylbut-3-en-1-one
SMILESC=CCC(=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2,7,9H,1,3-6H2
InChIKeySQLPPWAUTITBQM-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds3

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

1-pyrrolidin-3-ylbut-3-en-1-one (PubChem CID 116568210) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-pyrrolidin-3-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-3-ylbut-3-en-1-one
PubChem CID116568210
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-pyrrolidin-3-ylbut-3-en-1-one
SMILESC=CCC(=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2,7,9H,1,3-6H2
InChIKeySQLPPWAUTITBQM-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-ylbut-3-en-1-one?
The IUPAC name of 1-pyrrolidin-3-ylbut-3-en-1-one (CID 116568210) is 1-pyrrolidin-3-ylbut-3-en-1-one.
What is the SMILES notation for 1-pyrrolidin-3-ylbut-3-en-1-one?
The canonical SMILES for 1-pyrrolidin-3-ylbut-3-en-1-one is C=CCC(=O)C1CCNC1.
What is the InChIKey of 1-pyrrolidin-3-ylbut-3-en-1-one?
The InChIKey is SQLPPWAUTITBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2,7,9H,1,3-6H2.
What are the key properties of 1-pyrrolidin-3-ylbut-3-en-1-one?
1-pyrrolidin-3-ylbut-3-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-ylbut-3-en-1-one is sourced from PubChem (CID 116568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).