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

C15H13N3O2 — CID 13371077

IUPAC2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/Cn1ccnc1
InChIInChI=1S/C15H13N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-7,10-11H,8-9H2/b4-3+
InChIKeyMGIJYCYSMNTIMC-ONEGZZNKSA-N
MW267.29 g/mol
LogP1.74
Rot. Bonds4

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

2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione (PubChem CID 13371077) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione
PubChem CID13371077
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/Cn1ccnc1
InChIInChI=1S/C15H13N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-7,10-11H,8-9H2/b4-3+
InChIKeyMGIJYCYSMNTIMC-ONEGZZNKSA-N
XLogP1.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione (CID 13371077) is 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/Cn1ccnc1.
What is the InChIKey of 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione?
The InChIKey is MGIJYCYSMNTIMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-7,10-11H,8-9H2/b4-3+.
What are the key properties of 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione?
2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione has a molecular weight of 267.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-imidazol-1-ylbut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 13371077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).