5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione

C8H4N4O6 — CID 16760018

IUPAC5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H4N4O6/c13-7-8(14)10-6-4(9-7)1-3(11(15)16)2-5(6)12(17)18/h1-2H,(H,9,13)(H,10,14)
InChIKeyYUVRBZPHIDJESL-UHFFFAOYSA-N
MW252.14 g/mol
LogP0.03
Rot. Bonds2

About 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione

5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 16760018) has the molecular formula C8H4N4O6 and a molecular weight of 252.14 g/mol. Its IUPAC name is 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID16760018
Molecular FormulaC8H4N4O6
Molecular Weight252.14 g/mol
Exact Mass252.01
IUPAC Name5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H4N4O6/c13-7-8(14)10-6-4(9-7)1-3(11(15)16)2-5(6)12(17)18/h1-2H,(H,9,13)(H,10,14)
InChIKeyYUVRBZPHIDJESL-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 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione (CID 16760018) is 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is YUVRBZPHIDJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O6/c13-7-8(14)10-6-4(9-7)1-3(11(15)16)2-5(6)12(17)18/h1-2H,(H,9,13)(H,10,14).
What are the key properties of 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione?
5,7-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 5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 16760018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).