[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol

C10H10N2O4 — CID 28467

IUPAC[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
SMILESO=[n+]1c(CO)c(CO)n([O-])c2ccccc21
InChIInChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2
InChIKeyDOIGHQCAQBRSKI-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.11
Rot. Bonds2

About [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol

[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol (PubChem CID 28467) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
PubChem CID28467
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
SMILESO=[n+]1c(CO)c(CO)n([O-])c2ccccc21
InChIInChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2
InChIKeyDOIGHQCAQBRSKI-UHFFFAOYSA-N
XLogP-0.11
TPSA91.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol (CID 28467) is [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol is O=[n+]1c(CO)c(CO)n([O-])c2ccccc21.
What is the InChIKey of [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol?
The InChIKey is DOIGHQCAQBRSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2.
What are the key properties of [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol?
[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol has a molecular weight of 222.20 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol is sourced from PubChem (CID 28467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).