quinoxaline-2,3-dione;hydrate

C8H6N2O3 — CID 18329724

IUPACquinoxaline-2,3-dione;hydrate
SMILESO.O=C1N=c2ccccc2=NC1=O
InChIInChI=1S/C8H4N2O2.H2O/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;/h1-4H;1H2
InChIKeyVUENVSBIKQKNRB-UHFFFAOYSA-N
MW178.15 g/mol
LogP-1.83
Rot. Bonds

About quinoxaline-2,3-dione;hydrate

quinoxaline-2,3-dione;hydrate (PubChem CID 18329724) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is quinoxaline-2,3-dione;hydrate.

Molecular Properties

Compound Namequinoxaline-2,3-dione;hydrate
PubChem CID18329724
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Namequinoxaline-2,3-dione;hydrate
SMILESO.O=C1N=c2ccccc2=NC1=O
InChIInChI=1S/C8H4N2O2.H2O/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;/h1-4H;1H2
InChIKeyVUENVSBIKQKNRB-UHFFFAOYSA-N
XLogP-1.83
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinoxaline-2,3-dione;hydrate?
The IUPAC name of quinoxaline-2,3-dione;hydrate (CID 18329724) is quinoxaline-2,3-dione;hydrate.
What is the SMILES notation for quinoxaline-2,3-dione;hydrate?
The canonical SMILES for quinoxaline-2,3-dione;hydrate is O.O=C1N=c2ccccc2=NC1=O.
What is the InChIKey of quinoxaline-2,3-dione;hydrate?
The InChIKey is VUENVSBIKQKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2.H2O/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;/h1-4H;1H2.
What are the key properties of quinoxaline-2,3-dione;hydrate?
quinoxaline-2,3-dione;hydrate has a molecular weight of 178.15 g/mol, XLogP of -1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinoxaline-2,3-dione;hydrate is sourced from PubChem (CID 18329724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).