6-nitroquinoxaline-2,3-dione;hydrate

C8H5N3O5 — CID 45074663

IUPAC6-nitroquinoxaline-2,3-dione;hydrate
SMILESO.O=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O
InChIInChI=1S/C8H3N3O4.H2O/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7;/h1-3H;1H2
InChIKeySNQFYARSPVQDFK-UHFFFAOYSA-N
MW223.14 g/mol
LogP-1.92
Rot. Bonds1

About 6-nitroquinoxaline-2,3-dione;hydrate

6-nitroquinoxaline-2,3-dione;hydrate (PubChem CID 45074663) has the molecular formula C8H5N3O5 and a molecular weight of 223.14 g/mol. Its IUPAC name is 6-nitroquinoxaline-2,3-dione;hydrate.

Molecular Properties

Compound Name6-nitroquinoxaline-2,3-dione;hydrate
PubChem CID45074663
Molecular FormulaC8H5N3O5
Molecular Weight223.14 g/mol
Exact Mass223.02
IUPAC Name6-nitroquinoxaline-2,3-dione;hydrate
SMILESO.O=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O
InChIInChI=1S/C8H3N3O4.H2O/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7;/h1-3H;1H2
InChIKeySNQFYARSPVQDFK-UHFFFAOYSA-N
XLogP-1.92
TPSA133.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-Dinitroquinoxaline-2,3-dione
CID 3140
5,7-Dinitroquinoxaline-2,3-dione
CID 130818
6-Nitro-2,3-quinoxalinedione
CID 18424123
Dinitroquinoxalindion
CID 18791921
Nitroquinoxaline-2,3-dione
CID 22155144
6,7-Dinitro-quinoline-2,3-dione
CID 54254601
7-Fluoro-5-nitroquinoxaline-2,3-dione
CID 19958602
6-Fluoro-5-nitroquinoxaline-2,3-dione
CID 53941406
6-Azido,7-nitro-quinoxaline-2,3-dione
CID 72805674
Hydrobromide 6,7-dinitroquinoxaline-2,3-dione
CID 129848839
5-Methyl-7-nitro-quinoxaline-2,3-dione
CID 18706419
5-Bromo-7-nitroquinoxaline-2,3-dione
CID 18706458

Frequently Asked Questions

What is the IUPAC name of 6-nitroquinoxaline-2,3-dione;hydrate?
The IUPAC name of 6-nitroquinoxaline-2,3-dione;hydrate (CID 45074663) is 6-nitroquinoxaline-2,3-dione;hydrate.
What is the SMILES notation for 6-nitroquinoxaline-2,3-dione;hydrate?
The canonical SMILES for 6-nitroquinoxaline-2,3-dione;hydrate is O.O=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O.
What is the InChIKey of 6-nitroquinoxaline-2,3-dione;hydrate?
The InChIKey is SNQFYARSPVQDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N3O4.H2O/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7;/h1-3H;1H2.
What are the key properties of 6-nitroquinoxaline-2,3-dione;hydrate?
6-nitroquinoxaline-2,3-dione;hydrate has a molecular weight of 223.14 g/mol, XLogP of -1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitroquinoxaline-2,3-dione;hydrate is sourced from PubChem (CID 45074663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).