2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one

C10H14N5O+ — CID 101172540

IUPAC2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
SMILESCN1N=C(c2cc[n+](C)cc2)NN(C)C1=O
InChIInChI=1S/C10H14N5O/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1
InChIKeyCMYKAOSKYJKSNG-UHFFFAOYSA-N
MW220.26 g/mol
LogP-0.33
Rot. Bonds1

About 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one

2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one (PubChem CID 101172540) has the molecular formula C10H14N5O+ and a molecular weight of 220.26 g/mol. Its IUPAC name is 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
PubChem CID101172540
Molecular FormulaC10H14N5O+
Molecular Weight220.26 g/mol
Exact Mass220.12
IUPAC Name2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
SMILESCN1N=C(c2cc[n+](C)cc2)NN(C)C1=O
InChIInChI=1S/C10H14N5O/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1
InChIKeyCMYKAOSKYJKSNG-UHFFFAOYSA-N
XLogP-0.33
TPSA51.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one?
The IUPAC name of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one (CID 101172540) is 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one.
What is the SMILES notation for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one?
The canonical SMILES for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one is CN1N=C(c2cc[n+](C)cc2)NN(C)C1=O.
What is the InChIKey of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one?
The InChIKey is CMYKAOSKYJKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1.
What are the key properties of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one?
2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one has a molecular weight of 220.26 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one is sourced from PubChem (CID 101172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).