4-penta-2,4-dienylisoindole-1,3-dione

C13H11NO2 — CID 87978510

IUPAC4-penta-2,4-dienylisoindole-1,3-dione
SMILESC=CC=CCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C13H11NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h2-5,7-8H,1,6H2,(H,14,15,16)
InChIKeyVLIRNQAJYKGUSI-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.85
Rot. Bonds3

About 4-penta-2,4-dienylisoindole-1,3-dione

4-penta-2,4-dienylisoindole-1,3-dione (PubChem CID 87978510) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-penta-2,4-dienylisoindole-1,3-dione.

Molecular Properties

Compound Name4-penta-2,4-dienylisoindole-1,3-dione
PubChem CID87978510
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-penta-2,4-dienylisoindole-1,3-dione
SMILESC=CC=CCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C13H11NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h2-5,7-8H,1,6H2,(H,14,15,16)
InChIKeyVLIRNQAJYKGUSI-UHFFFAOYSA-N
XLogP1.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Folpet
CID 8607
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
N-Hydroxyphthalimide
CID 10665
Phthalimidine
CID 10199
Ditalimfos
CID 21207
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
Fluorofolpet
CID 69755

Frequently Asked Questions

What is the IUPAC name of 4-penta-2,4-dienylisoindole-1,3-dione?
The IUPAC name of 4-penta-2,4-dienylisoindole-1,3-dione (CID 87978510) is 4-penta-2,4-dienylisoindole-1,3-dione.
What is the SMILES notation for 4-penta-2,4-dienylisoindole-1,3-dione?
The canonical SMILES for 4-penta-2,4-dienylisoindole-1,3-dione is C=CC=CCc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-penta-2,4-dienylisoindole-1,3-dione?
The InChIKey is VLIRNQAJYKGUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h2-5,7-8H,1,6H2,(H,14,15,16).
What are the key properties of 4-penta-2,4-dienylisoindole-1,3-dione?
4-penta-2,4-dienylisoindole-1,3-dione has a molecular weight of 213.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-penta-2,4-dienylisoindole-1,3-dione is sourced from PubChem (CID 87978510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).