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

C9H11NO3 — CID 12679911

IUPAC4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCN1C(=O)C2CC3OC3CC2C1=O
InChIInChI=1S/C9H11NO3/c1-10-8(11)4-2-6-7(13-6)3-5(4)9(10)12/h4-7H,2-3H2,1H3
InChIKeyULCGTLKZEMQRRD-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.22
Rot. Bonds

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

4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 12679911) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID12679911
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCN1C(=O)C2CC3OC3CC2C1=O
InChIInChI=1S/C9H11NO3/c1-10-8(11)4-2-6-7(13-6)3-5(4)9(10)12/h4-7H,2-3H2,1H3
InChIKeyULCGTLKZEMQRRD-UHFFFAOYSA-N
XLogP-0.22
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.22
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-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 12679911) is 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is CN1C(=O)C2CC3OC3CC2C1=O.
What is the InChIKey of 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is ULCGTLKZEMQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-8(11)4-2-6-7(13-6)3-5(4)9(10)12/h4-7H,2-3H2,1H3.
What are the key properties of 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 181.19 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 12679911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).