3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C8H5NO3 — CID 25142579

IUPAC3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2c3ccc(o3)C12
InChIInChI=1S/C8H5NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2,5-6H,(H,9,10,11)
InChIKeyRZQSJDXAPAKEGK-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.12
Rot. Bonds

About 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 25142579) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID25142579
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2c3ccc(o3)C12
InChIInChI=1S/C8H5NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2,5-6H,(H,9,10,11)
InChIKeyRZQSJDXAPAKEGK-UHFFFAOYSA-N
XLogP0.12
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-Epoxyisoindole-1,3-dione
CID 22417302
2-Iodo-4,7-epoxyisoindole-1,3-dione
CID 132136556
(2R)-N,N,3-trimethyl-7-oxabicyclo[2.2.1]hepta-1(6),4-diene-2-carboxamide
CID 134480139
4-O-[2-[(7aS)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 139468635
3a,7a-Dihydro-4,7-epoxyisoindol-2-ium-1,3-dione
CID 146808878
4,7-Epoxyisoindole-1,3-dione;hydrochloride
CID 176888941
3-(Furan-2-yl)pyrrolidine-2,5-dione
CID 17750908
3-Methyl-3-(5-methylfuran-2-yl)pyrrolidine-2,5-dione
CID 43155319
3-(Furan-2-yl)-3-methylpyrrolidine-2,5-dione
CID 43155328
3-Ethyl-3-(furan-2-yl)pyrrolidine-2,5-dione
CID 62631266
5,5-Dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-2-one
CID 66106542
5,5-Dimethyl-4-[5-(2-methylcyclopropyl)furan-2-yl]pyrrolidin-2-one
CID 66108706

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 25142579) is 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)C2c3ccc(o3)C12.
What is the InChIKey of 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RZQSJDXAPAKEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2,5-6H,(H,9,10,11).
What are the key properties of 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 163.13 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 25142579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).