2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide

C9H9N3O2 — CID 12594650

IUPAC2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide
SMILESCc1c(C)[n+](=O)c2ncccc2n1[O-]
InChIInChI=1S/C9H9N3O2/c1-6-7(2)12(14)9-8(11(6)13)4-3-5-10-9/h3-5H,1-2H3
InChIKeySWZCIZMRMLGKQT-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.91
Rot. Bonds

About 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide

2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide (PubChem CID 12594650) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide
PubChem CID12594650
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide
SMILESCc1c(C)[n+](=O)c2ncccc2n1[O-]
InChIInChI=1S/C9H9N3O2/c1-6-7(2)12(14)9-8(11(6)13)4-3-5-10-9/h3-5H,1-2H3
InChIKeySWZCIZMRMLGKQT-UHFFFAOYSA-N
XLogP0.91
TPSA63.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide?
The IUPAC name of 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide (CID 12594650) is 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide is Cc1c(C)[n+](=O)c2ncccc2n1[O-].
What is the InChIKey of 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide?
The InChIKey is SWZCIZMRMLGKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6-7(2)12(14)9-8(11(6)13)4-3-5-10-9/h3-5H,1-2H3.
What are the key properties of 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide?
2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide has a molecular weight of 191.19 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxidopyrido[2,3-b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 12594650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).