1-methyl-4-oxidopyrazin-4-ium-2-one

C5H6N2O2 — CID 12671461

IUPAC1-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCn1cc[n+]([O-])cc1=O
InChIInChI=1S/C5H6N2O2/c1-6-2-3-7(9)4-5(6)8/h2-4H,1H3
InChIKeyQSRQAKJUCUWGQZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.98
Rot. Bonds

About 1-methyl-4-oxidopyrazin-4-ium-2-one

1-methyl-4-oxidopyrazin-4-ium-2-one (PubChem CID 12671461) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1-methyl-4-oxidopyrazin-4-ium-2-one.

Molecular Properties

Compound Name1-methyl-4-oxidopyrazin-4-ium-2-one
PubChem CID12671461
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCn1cc[n+]([O-])cc1=O
InChIInChI=1S/C5H6N2O2/c1-6-2-3-7(9)4-5(6)8/h2-4H,1H3
InChIKeyQSRQAKJUCUWGQZ-UHFFFAOYSA-N
XLogP-0.98
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.98
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 1-methyl-4-oxidopyrazin-4-ium-2-one?
The IUPAC name of 1-methyl-4-oxidopyrazin-4-ium-2-one (CID 12671461) is 1-methyl-4-oxidopyrazin-4-ium-2-one.
What is the SMILES notation for 1-methyl-4-oxidopyrazin-4-ium-2-one?
The canonical SMILES for 1-methyl-4-oxidopyrazin-4-ium-2-one is Cn1cc[n+]([O-])cc1=O.
What is the InChIKey of 1-methyl-4-oxidopyrazin-4-ium-2-one?
The InChIKey is QSRQAKJUCUWGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-6-2-3-7(9)4-5(6)8/h2-4H,1H3.
What are the key properties of 1-methyl-4-oxidopyrazin-4-ium-2-one?
1-methyl-4-oxidopyrazin-4-ium-2-one has a molecular weight of 126.11 g/mol, XLogP of -0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxidopyrazin-4-ium-2-one is sourced from PubChem (CID 12671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).