1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one

C11H13NO — CID 11401066

IUPAC1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1CC=C=C
InChIInChI=1S/C11H13NO/c1-3-5-9-12-10(6-4-2)7-8-11(12)13/h2,5,10H,1,6-9H2
InChIKeyMRRCKCDHORRVOM-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.34
Rot. Bonds3

About 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one

1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one (PubChem CID 11401066) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one
PubChem CID11401066
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1CC=C=C
InChIInChI=1S/C11H13NO/c1-3-5-9-12-10(6-4-2)7-8-11(12)13/h2,5,10H,1,6-9H2
InChIKeyMRRCKCDHORRVOM-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-buta-2,3-dienyl-5-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

Related Compounds

(5S)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 10725992
(5R)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 134872444
(5S)-5-(2-deuterioethynyl)-1-pent-4-enylpyrrolidin-2-one
CID 10607419
1-Hepta-1,2-dien-4-yl-5-prop-2-ynylpyrrolidin-2-one
CID 11252936
1-Hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one
CID 11276029
1-But-3-ynyl-5-propa-1,2-dienylpyrrolidin-2-one
CID 11298262

Frequently Asked Questions

What is the IUPAC name of 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one (CID 11401066) is 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one is C#CCC1CCC(=O)N1CC=C=C.
What is the InChIKey of 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one?
The InChIKey is MRRCKCDHORRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-5-9-12-10(6-4-2)7-8-11(12)13/h2,5,10H,1,6-9H2.
What are the key properties of 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one?
1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one has a molecular weight of 175.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-2,3-dienyl-5-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 11401066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).