(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C10H13NO3 — CID 134835342

IUPAC(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCCN1C(=O)C2C[C@@H]3O[C@@H]3CC2C1=O
InChIInChI=1S/C10H13NO3/c1-2-11-9(12)5-3-7-8(14-7)4-6(5)10(11)13/h5-8H,2-4H2,1H3/t5?,6?,7-,8+
InChIKeyMCLVPJCTYMTSJR-HYNHDVCUSA-N
MW195.22 g/mol
LogP0.17
Rot. Bonds1

About (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 134835342) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID134835342
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESCCN1C(=O)C2C[C@@H]3O[C@@H]3CC2C1=O
InChIInChI=1S/C10H13NO3/c1-2-11-9(12)5-3-7-8(14-7)4-6(5)10(11)13/h5-8H,2-4H2,1H3/t5?,6?,7-,8+
InChIKeyMCLVPJCTYMTSJR-HYNHDVCUSA-N
XLogP0.17
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.17
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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Related Compounds

2H-Oxireno(f)isoindole-3,5-(1aH,4H)-dione, tetrahydro-
CID 21555445
Captan epoxide
CID 138756700
4,4'-hexane-1,6-diylbistetrahydro-1aH-oxireno[f]isoindole-3,5(2H,4H)-dione
CID 243481
4-Ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 20569169
2,6-Difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 90768112
2-Butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 143035412
4-Methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 12679911
(1aR,2aR,5aS,6aS)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788562
(1aS,2aR,5aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788567
[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
CID 134835343
(1aR,2S,2aR,5aS,6R,6aS)-2,6-bis(hydroxymethyl)-4-octyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 168328759
4-Butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 14228067

Frequently Asked Questions

What is the IUPAC name of (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 134835342) is (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is CCN1C(=O)C2C[C@@H]3O[C@@H]3CC2C1=O.
What is the InChIKey of (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is MCLVPJCTYMTSJR-HYNHDVCUSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-11-9(12)5-3-7-8(14-7)4-6(5)10(11)13/h5-8H,2-4H2,1H3/t5?,6?,7-,8+.
What are the key properties of (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 195.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 134835342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).