3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C22H34N2O6 — CID 157402153

IUPAC3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC.C.C.CC.CN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C9H9NO3.C8H7NO3.C2H6.3CH4/c1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-2;;;/h2-7H,1H3;1-6H,(H,9,10,11);1-2H3;3*1H4
InChIKeyBNHKRDLXBIZENR-UHFFFAOYSA-N
MW422.52 g/mol
LogP1.70
Rot. Bonds

About 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 157402153) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID157402153
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC.C.C.CC.CN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C9H9NO3.C8H7NO3.C2H6.3CH4/c1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-2;;;/h2-7H,1H3;1-6H,(H,9,10,11);1-2H3;3*1H4
InChIKeyBNHKRDLXBIZENR-UHFFFAOYSA-N
XLogP1.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 157402153) is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C.C.C.CC.CN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1NC(=O)C2C3C=CC(O3)C12.
What is the InChIKey of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BNHKRDLXBIZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C8H7NO3.C2H6.3CH4/c1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;1-2;;;/h2-7H,1H3;1-6H,(H,9,10,11);1-2H3;3*1H4.
What are the key properties of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 422.52 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 157402153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).