2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide

C9H5BrCl2N2O2 — CID 10336346

IUPAC2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCc1c(Br)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-]
InChIInChI=1S/C9H5BrCl2N2O2/c1-4-9(10)14(16)8-3-6(12)5(11)2-7(8)13(4)15/h2-3H,1H3
InChIKeyKRTJFEBGUJXIBJ-UHFFFAOYSA-N
MW323.96 g/mol
LogP3.28
Rot. Bonds

About 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide

2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide (PubChem CID 10336346) has the molecular formula C9H5BrCl2N2O2 and a molecular weight of 323.96 g/mol. Its IUPAC name is 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
PubChem CID10336346
Molecular FormulaC9H5BrCl2N2O2
Molecular Weight323.96 g/mol
Exact Mass321.89
IUPAC Name2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCc1c(Br)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-]
InChIInChI=1S/C9H5BrCl2N2O2/c1-4-9(10)14(16)8-3-6(12)5(11)2-7(8)13(4)15/h2-3H,1H3
InChIKeyKRTJFEBGUJXIBJ-UHFFFAOYSA-N
XLogP3.28
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.96
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The IUPAC name of 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide (CID 10336346) is 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The canonical SMILES for 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide is Cc1c(Br)[n+](=O)c2cc(Cl)c(Cl)cc2n1[O-].
What is the InChIKey of 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The InChIKey is KRTJFEBGUJXIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2N2O2/c1-4-9(10)14(16)8-3-6(12)5(11)2-7(8)13(4)15/h2-3H,1H3.
What are the key properties of 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide has a molecular weight of 323.96 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7-dichloro-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 10336346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).