N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine

C17H12Br2N5O2- — CID 59956327

IUPACN-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine
SMILESCc1cc(Br)c(Nc2nc3cccc(N([O-])O)c3n3cncc23)c(Br)c1
InChIInChI=1S/C17H12Br2N5O2/c1-9-5-10(18)15(11(19)6-9)22-17-14-7-20-8-23(14)16-12(21-17)3-2-4-13(16)24(25)26/h2-8,25H,1H3,(H,21,22)/q-1
InChIKeyVOUMXEUKJFKPFG-UHFFFAOYSA-N
MW478.12 g/mol
LogP5.15
Rot. Bonds3

About N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine

N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine (PubChem CID 59956327) has the molecular formula C17H12Br2N5O2- and a molecular weight of 478.12 g/mol. Its IUPAC name is N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine
PubChem CID59956327
Molecular FormulaC17H12Br2N5O2-
Molecular Weight478.12 g/mol
Exact Mass475.94
IUPAC NameN-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine
SMILESCc1cc(Br)c(Nc2nc3cccc(N([O-])O)c3n3cncc23)c(Br)c1
InChIInChI=1S/C17H12Br2N5O2/c1-9-5-10(18)15(11(19)6-9)22-17-14-7-20-8-23(14)16-12(21-17)3-2-4-13(16)24(25)26/h2-8,25H,1H3,(H,21,22)/q-1
InChIKeyVOUMXEUKJFKPFG-UHFFFAOYSA-N
XLogP5.15
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine (CID 59956327) is N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine is Cc1cc(Br)c(Nc2nc3cccc(N([O-])O)c3n3cncc23)c(Br)c1.
What is the InChIKey of N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine?
The InChIKey is VOUMXEUKJFKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N5O2/c1-9-5-10(18)15(11(19)6-9)22-17-14-7-20-8-23(14)16-12(21-17)3-2-4-13(16)24(25)26/h2-8,25H,1H3,(H,21,22)/q-1.
What are the key properties of N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine?
N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine has a molecular weight of 478.12 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 59956327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).