6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione

C8H4BrN3O4 — CID 10731901

IUPAC6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(Br)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H4BrN3O4/c9-3-1-2-4-5(6(3)12(15)16)11-8(14)7(13)10-4/h1-2H,(H,10,13)(H,11,14)
InChIKeyKEMNSCITAZDZBZ-UHFFFAOYSA-N
MW286.04 g/mol
LogP0.89
Rot. Bonds1

About 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione

6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10731901) has the molecular formula C8H4BrN3O4 and a molecular weight of 286.04 g/mol. Its IUPAC name is 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10731901
Molecular FormulaC8H4BrN3O4
Molecular Weight286.04 g/mol
Exact Mass284.94
IUPAC Name6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(Br)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H4BrN3O4/c9-3-1-2-4-5(6(3)12(15)16)11-8(14)7(13)10-4/h1-2H,(H,10,13)(H,11,14)
InChIKeyKEMNSCITAZDZBZ-UHFFFAOYSA-N
XLogP0.89
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10731901) is 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(Br)c([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is KEMNSCITAZDZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O4/c9-3-1-2-4-5(6(3)12(15)16)11-8(14)7(13)10-4/h1-2H,(H,10,13)(H,11,14).
What are the key properties of 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 286.04 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10731901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).