2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione

C19H19NO3 — CID 140734650

IUPAC2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCC1OC1(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H19NO3/c1-12-19(2,23-12)10-5-11-20-17(21)14-8-3-6-13-7-4-9-15(16(13)14)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyCXXDLRDVXGBNSI-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.39
Rot. Bonds4

About 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione

2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 140734650) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID140734650
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCC1OC1(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H19NO3/c1-12-19(2,23-12)10-5-11-20-17(21)14-8-3-6-13-7-4-9-15(16(13)14)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyCXXDLRDVXGBNSI-UHFFFAOYSA-N
XLogP3.39
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.39
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'}

Analyze 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione (CID 140734650) is 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione is CC1OC1(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CXXDLRDVXGBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-19(2,23-12)10-5-11-20-17(21)14-8-3-6-13-7-4-9-15(16(13)14)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione?
2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 309.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 140734650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).