3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione

C17H18N2O6 — CID 160942183

IUPAC3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
SMILESC.O=C1C=CC(=O)N1.O=C1NC(=O)C2C3C=CC(O3)C12.c1ccoc1
InChIInChI=1S/C8H7NO3.C4H3NO2.C4H4O.CH4/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-3-1-2-4(7)5-3;1-2-4-5-3-1;/h1-6H,(H,9,10,11);1-2H,(H,5,6,7);1-4H;1H4
InChIKeySUQLJYPJMDWLFO-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.33
Rot. Bonds

About 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione

3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione (PubChem CID 160942183) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
PubChem CID160942183
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
SMILESC.O=C1C=CC(=O)N1.O=C1NC(=O)C2C3C=CC(O3)C12.c1ccoc1
InChIInChI=1S/C8H7NO3.C4H3NO2.C4H4O.CH4/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-3-1-2-4(7)5-3;1-2-4-5-3-1;/h1-6H,(H,9,10,11);1-2H,(H,5,6,7);1-4H;1H4
InChIKeySUQLJYPJMDWLFO-UHFFFAOYSA-N
XLogP0.33
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
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;furan;methane;pyrrole-2,5-dione with MolForge

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Related Compounds

(7S)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89275286
potassium;3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;deuterium monohydride;furan;methane;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162011073
(3aS,7aR)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;cyclopent-4-ene-1,3-dione;ethyl acetate;furan
CID 161248489
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
methane;tetrakis(pyrrole-2,5-dione)
CID 173442855
pyrrole-2,5-dione;sulfane
CID 87579772
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-bromo-4-methoxybutane;2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-methoxypentane
CID 162192191
pyrrole-2,5-dione;sulfur monoxide
CID 67998001
azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine
CID 160903485
(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 11805363
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506

Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione?
The IUPAC name of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione (CID 160942183) is 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione?
The canonical SMILES for 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione is C.O=C1C=CC(=O)N1.O=C1NC(=O)C2C3C=CC(O3)C12.c1ccoc1.
What is the InChIKey of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione?
The InChIKey is SUQLJYPJMDWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C4H3NO2.C4H4O.CH4/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;6-3-1-2-4(7)5-3;1-2-4-5-3-1;/h1-6H,(H,9,10,11);1-2H,(H,5,6,7);1-4H;1H4.
What are the key properties of 3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione?
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione has a molecular weight of 346.34 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 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;furan;methane;pyrrole-2,5-dione is sourced from PubChem (CID 160942183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).