6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one

C8H2Br2N4O5 — CID 23354320

IUPAC6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2nc1[N+](=O)[O-]
InChIInChI=1S/C8H2Br2N4O5/c9-2-1-3-5(6(4(2)10)13(16)17)12-7(14(18)19)8(15)11-3/h1H,(H,11,15)
InChIKeyVNADUPMPYGYTQE-UHFFFAOYSA-N
MW393.94 g/mol
LogP2.26
Rot. Bonds2

About 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one

6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one (PubChem CID 23354320) has the molecular formula C8H2Br2N4O5 and a molecular weight of 393.94 g/mol. Its IUPAC name is 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one
PubChem CID23354320
Molecular FormulaC8H2Br2N4O5
Molecular Weight393.94 g/mol
Exact Mass391.84
IUPAC Name6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2nc1[N+](=O)[O-]
InChIInChI=1S/C8H2Br2N4O5/c9-2-1-3-5(6(4(2)10)13(16)17)12-7(14(18)19)8(15)11-3/h1H,(H,11,15)
InChIKeyVNADUPMPYGYTQE-UHFFFAOYSA-N
XLogP2.26
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-dibromo-3,5-dinitro-1H-quinoxalin-2-one?
The IUPAC name of 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one (CID 23354320) is 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one.
What is the SMILES notation for 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one?
The canonical SMILES for 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one is O=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2nc1[N+](=O)[O-].
What is the InChIKey of 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one?
The InChIKey is VNADUPMPYGYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br2N4O5/c9-2-1-3-5(6(4(2)10)13(16)17)12-7(14(18)19)8(15)11-3/h1H,(H,11,15).
What are the key properties of 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one?
6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one has a molecular weight of 393.94 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one is sourced from PubChem (CID 23354320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).