6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione

C8H4N4O6 — CID 3899541

IUPAC6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)
InChIKeyRWVIMCIPOAXUDG-UHFFFAOYSA-N
MW252.14 g/mol
LogP0.03
Rot. Bonds2

About 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione

6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 3899541) has the molecular formula C8H4N4O6 and a molecular weight of 252.14 g/mol. Its IUPAC name is 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID3899541
Molecular FormulaC8H4N4O6
Molecular Weight252.14 g/mol
Exact Mass252.01
IUPAC Name6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)
InChIKeyRWVIMCIPOAXUDG-UHFFFAOYSA-N
XLogP0.03
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione (CID 3899541) is 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is RWVIMCIPOAXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14).
What are the key properties of 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 252.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 3899541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).