isoindol-2-ium-1,3-dione

C8H6NO2+ — CID 143913338

IUPACisoindol-2-ium-1,3-dione
SMILESO=C1[NH2+]C(=O)c2ccccc21
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/p+1
InChIKeyXKJCHHZQLQNZHY-UHFFFAOYSA-O
MW148.14 g/mol
LogP-0.46
Rot. Bonds

About isoindol-2-ium-1,3-dione

isoindol-2-ium-1,3-dione (PubChem CID 143913338) has the molecular formula C8H6NO2+ and a molecular weight of 148.14 g/mol. Its IUPAC name is isoindol-2-ium-1,3-dione.

Molecular Properties

Compound Nameisoindol-2-ium-1,3-dione
PubChem CID143913338
Molecular FormulaC8H6NO2+
Molecular Weight148.14 g/mol
Exact Mass148.04
IUPAC Nameisoindol-2-ium-1,3-dione
SMILESO=C1[NH2+]C(=O)c2ccccc21
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/p+1
InChIKeyXKJCHHZQLQNZHY-UHFFFAOYSA-O
XLogP-0.46
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoindol-2-ium-1,3-dione?
The IUPAC name of isoindol-2-ium-1,3-dione (CID 143913338) is isoindol-2-ium-1,3-dione.
What is the SMILES notation for isoindol-2-ium-1,3-dione?
The canonical SMILES for isoindol-2-ium-1,3-dione is O=C1[NH2+]C(=O)c2ccccc21.
What is the InChIKey of isoindol-2-ium-1,3-dione?
The InChIKey is XKJCHHZQLQNZHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/p+1.
What are the key properties of isoindol-2-ium-1,3-dione?
isoindol-2-ium-1,3-dione has a molecular weight of 148.14 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoindol-2-ium-1,3-dione is sourced from PubChem (CID 143913338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).