5-aminoisoindole-1,3-dione;hydrochloride

C8H7ClN2O2 — CID 44723776

IUPAC5-aminoisoindole-1,3-dione;hydrochloride
SMILESCl.Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C8H6N2O2.ClH/c9-4-1-2-5-6(3-4)8(12)10-7(5)11;/h1-3H,9H2,(H,10,11,12);1H
InChIKeyNMNNJFSJPUNNMX-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.57
Rot. Bonds

About 5-aminoisoindole-1,3-dione;hydrochloride

5-aminoisoindole-1,3-dione;hydrochloride (PubChem CID 44723776) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 5-aminoisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-aminoisoindole-1,3-dione;hydrochloride
PubChem CID44723776
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name5-aminoisoindole-1,3-dione;hydrochloride
SMILESCl.Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C8H6N2O2.ClH/c9-4-1-2-5-6(3-4)8(12)10-7(5)11;/h1-3H,9H2,(H,10,11,12);1H
InChIKeyNMNNJFSJPUNNMX-UHFFFAOYSA-N
XLogP0.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-aminoisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-aminoisoindole-1,3-dione;hydrochloride (CID 44723776) is 5-aminoisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-aminoisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-aminoisoindole-1,3-dione;hydrochloride is Cl.Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-aminoisoindole-1,3-dione;hydrochloride?
The InChIKey is NMNNJFSJPUNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.ClH/c9-4-1-2-5-6(3-4)8(12)10-7(5)11;/h1-3H,9H2,(H,10,11,12);1H.
What are the key properties of 5-aminoisoindole-1,3-dione;hydrochloride?
5-aminoisoindole-1,3-dione;hydrochloride has a molecular weight of 198.61 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminoisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 44723776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).