azepine-2,4-dione;trihydrochloride

C6H8Cl3NO2 — CID 66959922

IUPACazepine-2,4-dione;trihydrochloride
SMILESCl.Cl.Cl.O=C1C=CC=NC(=O)C1
InChIInChI=1S/C6H5NO2.3ClH/c8-5-2-1-3-7-6(9)4-5;;;/h1-3H,4H2;3*1H
InChIKeyGPNNPTGMURWSNZ-UHFFFAOYSA-N
MW232.49 g/mol
LogP1.38
Rot. Bonds

About azepine-2,4-dione;trihydrochloride

azepine-2,4-dione;trihydrochloride (PubChem CID 66959922) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is azepine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Nameazepine-2,4-dione;trihydrochloride
PubChem CID66959922
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Nameazepine-2,4-dione;trihydrochloride
SMILESCl.Cl.Cl.O=C1C=CC=NC(=O)C1
InChIInChI=1S/C6H5NO2.3ClH/c8-5-2-1-3-7-6(9)4-5;;;/h1-3H,4H2;3*1H
InChIKeyGPNNPTGMURWSNZ-UHFFFAOYSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepine-2,4-dione;trihydrochloride?
The IUPAC name of azepine-2,4-dione;trihydrochloride (CID 66959922) is azepine-2,4-dione;trihydrochloride.
What is the SMILES notation for azepine-2,4-dione;trihydrochloride?
The canonical SMILES for azepine-2,4-dione;trihydrochloride is Cl.Cl.Cl.O=C1C=CC=NC(=O)C1.
What is the InChIKey of azepine-2,4-dione;trihydrochloride?
The InChIKey is GPNNPTGMURWSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.3ClH/c8-5-2-1-3-7-6(9)4-5;;;/h1-3H,4H2;3*1H.
What are the key properties of azepine-2,4-dione;trihydrochloride?
azepine-2,4-dione;trihydrochloride has a molecular weight of 232.49 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 66959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).