6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C8H4N6O4 — CID 11334126

IUPAC6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILES[N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H4N6O4/c9-13-12-5-1-3-4(2-6(5)14(17)18)11-8(16)7(15)10-3/h1-2H,(H,10,15)(H,11,16)
InChIKeyZSUXPQBYUUWJJN-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.07
Rot. Bonds2

About 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione

6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 11334126) has the molecular formula C8H4N6O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID11334126
Molecular FormulaC8H4N6O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILES[N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H4N6O4/c9-13-12-5-1-3-4(2-6(5)14(17)18)11-8(16)7(15)10-3/h1-2H,(H,10,15)(H,11,16)
InChIKeyZSUXPQBYUUWJJN-UHFFFAOYSA-N
XLogP1.07
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 11334126) is 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione is [N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is ZSUXPQBYUUWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N6O4/c9-13-12-5-1-3-4(2-6(5)14(17)18)11-8(16)7(15)10-3/h1-2H,(H,10,15)(H,11,16).
What are the key properties of 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 248.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 11334126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).