5H-isoindole-1,3,4-trione;hydrochloride

C8H6ClNO3 — CID 69306928

IUPAC5H-isoindole-1,3,4-trione;hydrochloride
SMILESCl.O=C1CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H5NO3.ClH/c10-5-3-1-2-4-6(5)8(12)9-7(4)11;/h1-2H,3H2,(H,9,11,12);1H
InChIKeyTUMKXPPLHRINFO-UHFFFAOYSA-N
MW199.59 g/mol
LogP-0.11
Rot. Bonds

About 5H-isoindole-1,3,4-trione;hydrochloride

5H-isoindole-1,3,4-trione;hydrochloride (PubChem CID 69306928) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 5H-isoindole-1,3,4-trione;hydrochloride.

Molecular Properties

Compound Name5H-isoindole-1,3,4-trione;hydrochloride
PubChem CID69306928
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name5H-isoindole-1,3,4-trione;hydrochloride
SMILESCl.O=C1CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H5NO3.ClH/c10-5-3-1-2-4-6(5)8(12)9-7(4)11;/h1-2H,3H2,(H,9,11,12);1H
InChIKeyTUMKXPPLHRINFO-UHFFFAOYSA-N
XLogP-0.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5H-isoindole-1,3,4-trione;hydrochloride?
The IUPAC name of 5H-isoindole-1,3,4-trione;hydrochloride (CID 69306928) is 5H-isoindole-1,3,4-trione;hydrochloride.
What is the SMILES notation for 5H-isoindole-1,3,4-trione;hydrochloride?
The canonical SMILES for 5H-isoindole-1,3,4-trione;hydrochloride is Cl.O=C1CC=CC2=C1C(=O)NC2=O.
What is the InChIKey of 5H-isoindole-1,3,4-trione;hydrochloride?
The InChIKey is TUMKXPPLHRINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3.ClH/c10-5-3-1-2-4-6(5)8(12)9-7(4)11;/h1-2H,3H2,(H,9,11,12);1H.
What are the key properties of 5H-isoindole-1,3,4-trione;hydrochloride?
5H-isoindole-1,3,4-trione;hydrochloride has a molecular weight of 199.59 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-isoindole-1,3,4-trione;hydrochloride is sourced from PubChem (CID 69306928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).