4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C12H17NO3 — CID 14228067

IUPAC4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCCCCN1C(=O)C2CC3OC3CC2C1=O
InChIInChI=1S/C12H17NO3/c1-2-3-4-13-11(14)7-5-9-10(16-9)6-8(7)12(13)15/h7-10H,2-6H2,1H3
InChIKeyBDUFLWAGCJSYLR-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.95
Rot. Bonds3

About 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 14228067) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID14228067
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCCCCN1C(=O)C2CC3OC3CC2C1=O
InChIInChI=1S/C12H17NO3/c1-2-3-4-13-11(14)7-5-9-10(16-9)6-8(7)12(13)15/h7-10H,2-6H2,1H3
InChIKeyBDUFLWAGCJSYLR-UHFFFAOYSA-N
XLogP0.95
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.95
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 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 14228067) is 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is CCCCN1C(=O)C2CC3OC3CC2C1=O.
What is the InChIKey of 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is BDUFLWAGCJSYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-13-11(14)7-5-9-10(16-9)6-8(7)12(13)15/h7-10H,2-6H2,1H3.
What are the key properties of 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 223.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 14228067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).