4-but-1-enylisoindole-1,3-dione

C24H22N2O4 — CID 70126944

IUPAC4-but-1-enylisoindole-1,3-dione
SMILESCCC=Cc1cccc2c1C(=O)NC2=O.CCC=Cc1cccc2c1C(=O)NC2=O
InChIInChI=1S/2C12H11NO2/c2*1-2-3-5-8-6-4-7-9-10(8)12(15)13-11(9)14/h2*3-7H,2H2,1H3,(H,13,14,15)
InChIKeyHAVPMGMPJFYDOA-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.99
Rot. Bonds4

About 4-but-1-enylisoindole-1,3-dione

4-but-1-enylisoindole-1,3-dione (PubChem CID 70126944) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-but-1-enylisoindole-1,3-dione.

Molecular Properties

Compound Name4-but-1-enylisoindole-1,3-dione
PubChem CID70126944
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-but-1-enylisoindole-1,3-dione
SMILESCCC=Cc1cccc2c1C(=O)NC2=O.CCC=Cc1cccc2c1C(=O)NC2=O
InChIInChI=1S/2C12H11NO2/c2*1-2-3-5-8-6-4-7-9-10(8)12(15)13-11(9)14/h2*3-7H,2H2,1H3,(H,13,14,15)
InChIKeyHAVPMGMPJFYDOA-UHFFFAOYSA-N
XLogP3.99
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-enylisoindole-1,3-dione?
The IUPAC name of 4-but-1-enylisoindole-1,3-dione (CID 70126944) is 4-but-1-enylisoindole-1,3-dione.
What is the SMILES notation for 4-but-1-enylisoindole-1,3-dione?
The canonical SMILES for 4-but-1-enylisoindole-1,3-dione is CCC=Cc1cccc2c1C(=O)NC2=O.CCC=Cc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-but-1-enylisoindole-1,3-dione?
The InChIKey is HAVPMGMPJFYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11NO2/c2*1-2-3-5-8-6-4-7-9-10(8)12(15)13-11(9)14/h2*3-7H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-but-1-enylisoindole-1,3-dione?
4-but-1-enylisoindole-1,3-dione has a molecular weight of 402.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enylisoindole-1,3-dione is sourced from PubChem (CID 70126944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).