2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione

C12H12N2O2 — CID 71285690

IUPAC2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
SMILESNC/C=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8,13H2/b4-3+
InChIKeySPSBMDDRYAAPDD-ONEGZZNKSA-N
MW216.24 g/mol
LogP0.80
Rot. Bonds3

About 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione

2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione (PubChem CID 71285690) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
PubChem CID71285690
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
SMILESNC/C=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8,13H2/b4-3+
InChIKeySPSBMDDRYAAPDD-ONEGZZNKSA-N
XLogP0.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
CID 143478866
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]isoindole-1,3-dione
CID 150593659
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260
2-(2-piperidin-4-ylideneethyl)isoindole-1,3-dione
CID 18695517
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
CID 139145273

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione (CID 71285690) is 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione is NC/C=C/CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione?
The InChIKey is SPSBMDDRYAAPDD-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8,13H2/b4-3+.
What are the key properties of 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione?
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione has a molecular weight of 216.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 71285690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).