2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione

C15H17NO3 — CID 122459306

IUPAC2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
SMILESCC1(C)OC1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-15(2)12(19-15)8-5-9-16-13(17)10-6-3-4-7-11(10)14(16)18/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyHMZXDFDMKHMRJW-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.24
Rot. Bonds4

About 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione

2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione (PubChem CID 122459306) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
PubChem CID122459306
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
SMILESCC1(C)OC1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-15(2)12(19-15)8-5-9-16-13(17)10-6-3-4-7-11(10)14(16)18/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyHMZXDFDMKHMRJW-UHFFFAOYSA-N
XLogP2.24
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.24
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-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459425
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
CID 102215023
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione (CID 122459306) is 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione is CC1(C)OC1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is HMZXDFDMKHMRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)12(19-15)8-5-9-16-13(17)10-6-3-4-7-11(10)14(16)18/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione?
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 122459306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).