2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione

C14H15NO3 — CID 15410507

IUPAC2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCC1CO1
InChIInChI=1S/C14H15NO3/c16-13-11-6-1-2-7-12(11)14(17)15(13)8-4-3-5-10-9-18-10/h1-2,6-7,10H,3-5,8-9H2
InChIKeyLKFKKZMWJYANIM-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione

2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione (PubChem CID 15410507) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
PubChem CID15410507
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCC1CO1
InChIInChI=1S/C14H15NO3/c16-13-11-6-1-2-7-12(11)14(17)15(13)8-4-3-5-10-9-18-10/h1-2,6-7,10H,3-5,8-9H2
InChIKeyLKFKKZMWJYANIM-UHFFFAOYSA-N
XLogP1.85
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(oxiran-2-yl)butyl]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-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione
CID 67622931
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 153438160
2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
CID 102215023
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride
CID 70296532
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione (CID 15410507) is 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCC1CO1.
What is the InChIKey of 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is LKFKKZMWJYANIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-11-6-1-2-7-12(11)14(17)15(13)8-4-3-5-10-9-18-10/h1-2,6-7,10H,3-5,8-9H2.
What are the key properties of 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione?
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 15410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).