4-nitro-1H-quinoxaline-2,3-dione

C8H5N3O4 — CID 54430486

IUPAC4-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n([N+](=O)[O-])c1=O
InChIInChI=1S/C8H5N3O4/c12-7-8(13)10(11(14)15)6-4-2-1-3-5(6)9-7/h1-4H,(H,9,12)
InChIKeyWHCRZZIBXAGFLY-UHFFFAOYSA-N
MW207.15 g/mol
LogP-0.27
Rot. Bonds1

About 4-nitro-1H-quinoxaline-2,3-dione

4-nitro-1H-quinoxaline-2,3-dione (PubChem CID 54430486) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-nitro-1H-quinoxaline-2,3-dione
PubChem CID54430486
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name4-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n([N+](=O)[O-])c1=O
InChIInChI=1S/C8H5N3O4/c12-7-8(13)10(11(14)15)6-4-2-1-3-5(6)9-7/h1-4H,(H,9,12)
InChIKeyWHCRZZIBXAGFLY-UHFFFAOYSA-N
XLogP-0.27
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-nitro-1H-quinoxaline-2,3-dione (CID 54430486) is 4-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-nitro-1H-quinoxaline-2,3-dione is O=c1[nH]c2ccccc2n([N+](=O)[O-])c1=O.
What is the InChIKey of 4-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is WHCRZZIBXAGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-7-8(13)10(11(14)15)6-4-2-1-3-5(6)9-7/h1-4H,(H,9,12).
What are the key properties of 4-nitro-1H-quinoxaline-2,3-dione?
4-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 207.15 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 54430486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).