2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione

C18H17NO3 — CID 122459580

IUPAC2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione
SMILESCCC(CN1C(=O)c2cc3ccccc3cc2C1=O)C1CO1
InChIInChI=1S/C18H17NO3/c1-2-11(16-10-22-16)9-19-17(20)14-7-12-5-3-4-6-13(12)8-15(14)18(19)21/h3-8,11,16H,2,9-10H2,1H3
InChIKeyOCNJLCKLEJMEFK-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.86
Rot. Bonds4

About 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione

2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione (PubChem CID 122459580) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione
PubChem CID122459580
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione
SMILESCCC(CN1C(=O)c2cc3ccccc3cc2C1=O)C1CO1
InChIInChI=1S/C18H17NO3/c1-2-11(16-10-22-16)9-19-17(20)14-7-12-5-3-4-6-13(12)8-15(14)18(19)21/h3-8,11,16H,2,9-10H2,1H3
InChIKeyOCNJLCKLEJMEFK-UHFFFAOYSA-N
XLogP2.86
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione (CID 122459580) is 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione is CCC(CN1C(=O)c2cc3ccccc3cc2C1=O)C1CO1.
What is the InChIKey of 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione?
The InChIKey is OCNJLCKLEJMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-11(16-10-22-16)9-19-17(20)14-7-12-5-3-4-6-13(12)8-15(14)18(19)21/h3-8,11,16H,2,9-10H2,1H3.
What are the key properties of 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione?
2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)butyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 122459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).