2-(2-methylpropyl)-1-oxidopyrazin-1-ium

C8H12N2O — CID 152758963

IUPAC2-(2-methylpropyl)-1-oxidopyrazin-1-ium
SMILESCC(C)Cc1cncc[n+]1[O-]
InChIInChI=1S/C8H12N2O/c1-7(2)5-8-6-9-3-4-10(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyDBCHHSBBCABWPC-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.91
Rot. Bonds2

About 2-(2-methylpropyl)-1-oxidopyrazin-1-ium

2-(2-methylpropyl)-1-oxidopyrazin-1-ium (PubChem CID 152758963) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxidopyrazin-1-ium
PubChem CID152758963
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(2-methylpropyl)-1-oxidopyrazin-1-ium
SMILESCC(C)Cc1cncc[n+]1[O-]
InChIInChI=1S/C8H12N2O/c1-7(2)5-8-6-9-3-4-10(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyDBCHHSBBCABWPC-UHFFFAOYSA-N
XLogP0.91
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methylpropyl)-1-oxidopyrazin-1-ium?
The IUPAC name of 2-(2-methylpropyl)-1-oxidopyrazin-1-ium (CID 152758963) is 2-(2-methylpropyl)-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxidopyrazin-1-ium?
The canonical SMILES for 2-(2-methylpropyl)-1-oxidopyrazin-1-ium is CC(C)Cc1cncc[n+]1[O-].
What is the InChIKey of 2-(2-methylpropyl)-1-oxidopyrazin-1-ium?
The InChIKey is DBCHHSBBCABWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)5-8-6-9-3-4-10(8)11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1-oxidopyrazin-1-ium?
2-(2-methylpropyl)-1-oxidopyrazin-1-ium has a molecular weight of 152.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxidopyrazin-1-ium is sourced from PubChem (CID 152758963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).