sodium 6-cyano-7-nitroquinoxaline-2,3-diolate

C9H2N4NaO4- — CID 25163032

IUPACsodium 6-cyano-7-nitroquinoxaline-2,3-diolate
SMILESN#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H4N4O4.Na/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;/h1-2H,(H,11,14)(H,12,15);/q;+1/p-2
InChIKeyPAOXHGGKWWGNSX-UHFFFAOYSA-L
MW253.13 g/mol
LogP-3.44
Rot. Bonds1

About sodium 6-cyano-7-nitroquinoxaline-2,3-diolate

sodium 6-cyano-7-nitroquinoxaline-2,3-diolate (PubChem CID 25163032) has the molecular formula C9H2N4NaO4- and a molecular weight of 253.13 g/mol. Its IUPAC name is sodium 6-cyano-7-nitroquinoxaline-2,3-diolate.

Molecular Properties

Compound Namesodium 6-cyano-7-nitroquinoxaline-2,3-diolate
PubChem CID25163032
Molecular FormulaC9H2N4NaO4-
Molecular Weight253.13 g/mol
Exact Mass253.00
IUPAC Namesodium 6-cyano-7-nitroquinoxaline-2,3-diolate
SMILESN#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C9H4N4O4.Na/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;/h1-2H,(H,11,14)(H,12,15);/q;+1/p-2
InChIKeyPAOXHGGKWWGNSX-UHFFFAOYSA-L
XLogP-3.44
TPSA138.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 5-3.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-cyano-7-nitroquinoxaline-2,3-diolate?
The IUPAC name of sodium 6-cyano-7-nitroquinoxaline-2,3-diolate (CID 25163032) is sodium 6-cyano-7-nitroquinoxaline-2,3-diolate.
What is the SMILES notation for sodium 6-cyano-7-nitroquinoxaline-2,3-diolate?
The canonical SMILES for sodium 6-cyano-7-nitroquinoxaline-2,3-diolate is N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 6-cyano-7-nitroquinoxaline-2,3-diolate?
The InChIKey is PAOXHGGKWWGNSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H4N4O4.Na/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;/h1-2H,(H,11,14)(H,12,15);/q;+1/p-2.
What are the key properties of sodium 6-cyano-7-nitroquinoxaline-2,3-diolate?
sodium 6-cyano-7-nitroquinoxaline-2,3-diolate has a molecular weight of 253.13 g/mol, XLogP of -3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-cyano-7-nitroquinoxaline-2,3-diolate is sourced from PubChem (CID 25163032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).