3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide

C16H12ClN3O5 — CID 21142127

IUPAC3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESO=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C16H12ClN3O5/c17-9-4-5-11-12(7-9)19-16(23)13(18-11)15(22)14(21)8-2-1-3-10(6-8)20(24)25/h1-7,14,20-21,24H,(H,19,23)
InChIKeySRXLIUJITVRAJF-UHFFFAOYSA-N
MW361.74 g/mol
LogP0.90
Rot. Bonds4

About 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide

3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide (PubChem CID 21142127) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide
PubChem CID21142127
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESO=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C16H12ClN3O5/c17-9-4-5-11-12(7-9)19-16(23)13(18-11)15(22)14(21)8-2-1-3-10(6-8)20(24)25/h1-7,14,20-21,24H,(H,19,23)
InChIKeySRXLIUJITVRAJF-UHFFFAOYSA-N
XLogP0.90
TPSA130.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide (CID 21142127) is 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide is O=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is SRXLIUJITVRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-9-4-5-11-12(7-9)19-16(23)13(18-11)15(22)14(21)8-2-1-3-10(6-8)20(24)25/h1-7,14,20-21,24H,(H,19,23).
What are the key properties of 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide?
3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 361.74 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).