3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione

C8H6NO3+ — CID 146808878

IUPAC3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione
SMILESO=C1[NH2+]C(=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)/p+1
InChIKeyRZQSJDXAPAKEGK-UHFFFAOYSA-O
MW164.14 g/mol
LogP-0.91
Rot. Bonds

About 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione

3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione (PubChem CID 146808878) has the molecular formula C8H6NO3+ and a molecular weight of 164.14 g/mol. Its IUPAC name is 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione.

Molecular Properties

Compound Name3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione
PubChem CID146808878
Molecular FormulaC8H6NO3+
Molecular Weight164.14 g/mol
Exact Mass164.03
IUPAC Name3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione
SMILESO=C1[NH2+]C(=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)/p+1
InChIKeyRZQSJDXAPAKEGK-UHFFFAOYSA-O
XLogP-0.91
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
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 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione?
The IUPAC name of 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione (CID 146808878) is 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione.
What is the SMILES notation for 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione?
The canonical SMILES for 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione is O=C1[NH2+]C(=O)C2c3ccc(o3)C12.
What is the InChIKey of 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione?
The InChIKey is RZQSJDXAPAKEGK-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione?
3a,7a-dihydro-4,7-epoxyisoindol-2-ium-1,3-dione has a molecular weight of 164.14 g/mol, XLogP of -0.91, 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-epoxyisoindol-2-ium-1,3-dione is sourced from PubChem (CID 146808878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).