1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one

C11H15FN2O — CID 142246769

IUPAC1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C(F)\C(N)=C/C)N1CCCC1=O
InChIInChI=1S/C11H15FN2O/c1-3-10(13)9(12)7-8(2)14-6-4-5-11(14)15/h3,7H,2,4-6,13H2,1H3/b9-7+,10-3+
InChIKeyUTXGRNDQASXBKU-KLHDTSITSA-N
MW210.25 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one

1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one (PubChem CID 142246769) has the molecular formula C11H15FN2O and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one
PubChem CID142246769
Molecular FormulaC11H15FN2O
Molecular Weight210.25 g/mol
Exact Mass210.12
IUPAC Name1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C(F)\C(N)=C/C)N1CCCC1=O
InChIInChI=1S/C11H15FN2O/c1-3-10(13)9(12)7-8(2)14-6-4-5-11(14)15/h3,7H,2,4-6,13H2,1H3/b9-7+,10-3+
InChIKeyUTXGRNDQASXBKU-KLHDTSITSA-N
XLogP1.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide
CID 143768883
1-[(E)-but-2-en-2-yl]pyrrolidin-2-one
CID 21518592
1-But-2-en-2-ylpyrrolidin-2-one
CID 54400713
1-Hepta-1,3,5-trien-4-ylpyrrolidin-2-one
CID 59893694
1-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
CID 126488737
1-Cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one;ethane
CID 143906545
1-Hexa-1,3,5-trien-3-ylpyrrolidin-2-one
CID 174659218
1-[(2E,4Z)-hexa-2,4-dien-2-yl]pyrrolidin-2-one
CID 142987617
1-[(3Z)-penta-1,3-dien-2-yl]pyrrolidin-2-one
CID 143841057
1-Cyclohepta-1,3,4,6-tetraen-1-ylpyrrolidin-2-one
CID 143906546

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one (CID 142246769) is 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one is C=C(/C=C(F)\C(N)=C/C)N1CCCC1=O.
What is the InChIKey of 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one?
The InChIKey is UTXGRNDQASXBKU-KLHDTSITSA-N. The full InChI is InChI=1S/C11H15FN2O/c1-3-10(13)9(12)7-8(2)14-6-4-5-11(14)15/h3,7H,2,4-6,13H2,1H3/b9-7+,10-3+.
What are the key properties of 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one?
1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one has a molecular weight of 210.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-amino-4-fluorohepta-1,3,5-trien-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 142246769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).