4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione

C10H6N6O5 — CID 10684890

IUPAC4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3cncn3)cc2n(O)c1=O
InChIInChI=1S/C10H6N6O5/c17-9-10(18)15(19)6-2-7(14-4-11-3-12-14)8(16(20)21)1-5(6)13-9/h1-4,19H,(H,13,17)
InChIKeyWEALAXMZWOZCHH-UHFFFAOYSA-N
MW290.20 g/mol
LogP-0.58
Rot. Bonds2

About 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione

4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione (PubChem CID 10684890) has the molecular formula C10H6N6O5 and a molecular weight of 290.20 g/mol. Its IUPAC name is 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione
PubChem CID10684890
Molecular FormulaC10H6N6O5
Molecular Weight290.20 g/mol
Exact Mass290.04
IUPAC Name4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3cncn3)cc2n(O)c1=O
InChIInChI=1S/C10H6N6O5/c17-9-10(18)15(19)6-2-7(14-4-11-3-12-14)8(16(20)21)1-5(6)13-9/h1-4,19H,(H,13,17)
InChIKeyWEALAXMZWOZCHH-UHFFFAOYSA-N
XLogP-0.58
TPSA148.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione (CID 10684890) is 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c(-n3cncn3)cc2n(O)c1=O.
What is the InChIKey of 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione?
The InChIKey is WEALAXMZWOZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O5/c17-9-10(18)15(19)6-2-7(14-4-11-3-12-14)8(16(20)21)1-5(6)13-9/h1-4,19H,(H,13,17).
What are the key properties of 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione?
4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione has a molecular weight of 290.20 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).