6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione

C8H3BrClN3O4 — CID 57170995

IUPAC6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(Br)cc2n([N+](=O)[O-])c1=O
InChIInChI=1S/C8H3BrClN3O4/c9-3-1-6-5(2-4(3)10)11-7(14)8(15)12(6)13(16)17/h1-2H,(H,11,14)
InChIKeyNYUPJVWCXUEPHQ-UHFFFAOYSA-N
MW320.49 g/mol
LogP1.15
Rot. Bonds1

About 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione

6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione (PubChem CID 57170995) has the molecular formula C8H3BrClN3O4 and a molecular weight of 320.49 g/mol. Its IUPAC name is 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione
PubChem CID57170995
Molecular FormulaC8H3BrClN3O4
Molecular Weight320.49 g/mol
Exact Mass318.90
IUPAC Name6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(Br)cc2n([N+](=O)[O-])c1=O
InChIInChI=1S/C8H3BrClN3O4/c9-3-1-6-5(2-4(3)10)11-7(14)8(15)12(6)13(16)17/h1-2H,(H,11,14)
InChIKeyNYUPJVWCXUEPHQ-UHFFFAOYSA-N
XLogP1.15
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 51.15
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 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione (CID 57170995) is 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(Cl)c(Br)cc2n([N+](=O)[O-])c1=O.
What is the InChIKey of 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is NYUPJVWCXUEPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClN3O4/c9-3-1-6-5(2-4(3)10)11-7(14)8(15)12(6)13(16)17/h1-2H,(H,11,14).
What are the key properties of 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione?
6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 320.49 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-4-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 57170995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).