2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione

C15H15N3O2 — CID 13290795

IUPAC2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1ccnc1
InChIInChI=1S/C15H15N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyVIODRJSCXPJIFX-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.96
Rot. Bonds5

About 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione

2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione (PubChem CID 13290795) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione
PubChem CID13290795
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1ccnc1
InChIInChI=1S/C15H15N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyVIODRJSCXPJIFX-UHFFFAOYSA-N
XLogP1.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione (CID 13290795) is 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1ccnc1.
What is the InChIKey of 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione?
The InChIKey is VIODRJSCXPJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-14-12-5-1-2-6-13(12)15(20)18(14)9-4-3-8-17-10-7-16-11-17/h1-2,5-7,10-11H,3-4,8-9H2.
What are the key properties of 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione?
2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 13290795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).