1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one

C11H15NO — CID 59893694

IUPAC1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one
SMILESC=CC=C(C=CC)N1CCCC1=O
InChIInChI=1S/C11H15NO/c1-3-6-10(7-4-2)12-9-5-8-11(12)13/h3-4,6-7H,1,5,8-9H2,2H3
InChIKeyHMJUYKUNXORMGK-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.25
Rot. Bonds3

About 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one

1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one (PubChem CID 59893694) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one
PubChem CID59893694
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one
SMILESC=CC=C(C=CC)N1CCCC1=O
InChIInChI=1S/C11H15NO/c1-3-6-10(7-4-2)12-9-5-8-11(12)13/h3-4,6-7H,1,5,8-9H2,2H3
InChIKeyHMJUYKUNXORMGK-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethenylpyrrolidin-2-one;prop-1-ene
CID 159087009
1-Prop-1-en-2-ylpyrrolidin-2-one
CID 13847892
1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one
CID 142246769
1-Cyclohexa-1,5-dien-1-ylpyrrolidin-2-one
CID 18406759
1-Buta-1,3-dien-2-ylpyrrolidin-2-one
CID 20184390
1-[(E)-but-2-en-2-yl]pyrrolidin-2-one
CID 21518592
1-Pent-2-en-3-ylpyrrolidin-2-one
CID 53657339
1-But-2-en-2-ylpyrrolidin-2-one
CID 54400713
1-But-2-enylpyrrolidin-2-one
CID 57020232
1-Phenylpyrrolidin-2-one;tungsten
CID 58841050
1-Penta-1,4-dien-2-ylpyrrolidin-2-one
CID 66665428
5-Methylidene-1-prop-2-enylpyrrolidin-2-one
CID 66778560

Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one?
The IUPAC name of 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one (CID 59893694) is 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one.
What is the SMILES notation for 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one?
The canonical SMILES for 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one is C=CC=C(C=CC)N1CCCC1=O.
What is the InChIKey of 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one?
The InChIKey is HMJUYKUNXORMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-6-10(7-4-2)12-9-5-8-11(12)13/h3-4,6-7H,1,5,8-9H2,2H3.
What are the key properties of 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one?
1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one has a molecular weight of 177.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,3,5-trien-4-ylpyrrolidin-2-one is sourced from PubChem (CID 59893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).