2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C10H13NO3 — CID 134343178

IUPAC2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC1CC2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C10H13NO3/c1-4-3-5-6-7(8(4)14-5)10(13)11(2)9(6)12/h4-8H,3H2,1-2H3
InChIKeyBLOJDPWWPPNCFI-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.02
Rot. Bonds

About 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134343178) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134343178
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC1CC2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C10H13NO3/c1-4-3-5-6-7(8(4)14-5)10(13)11(2)9(6)12/h4-8H,3H2,1-2H3
InChIKeyBLOJDPWWPPNCFI-UHFFFAOYSA-N
XLogP0.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 134343178) is 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC1CC2OC1C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BLOJDPWWPPNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-3-5-6-7(8(4)14-5)10(13)11(2)9(6)12/h4-8H,3H2,1-2H3.
What are the key properties of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134343178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).