3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile

C8H10N3O+ — CID 134891788

IUPAC3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile
SMILESCc1cc(C#N)c(N)c(C)[n+]1O
InChIInChI=1S/C8H10N3O/c1-5-3-7(4-9)8(10)6(2)11(5)12/h3,12H,10H2,1-2H3/q+1
InChIKeyKWEYRAGJOYTUHG-UHFFFAOYSA-N
MW164.19 g/mol
LogP0.28
Rot. Bonds

About 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile

3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile (PubChem CID 134891788) has the molecular formula C8H10N3O+ and a molecular weight of 164.19 g/mol. Its IUPAC name is 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile
PubChem CID134891788
Molecular FormulaC8H10N3O+
Molecular Weight164.19 g/mol
Exact Mass164.08
IUPAC Name3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile
SMILESCc1cc(C#N)c(N)c(C)[n+]1O
InChIInChI=1S/C8H10N3O/c1-5-3-7(4-9)8(10)6(2)11(5)12/h3,12H,10H2,1-2H3/q+1
InChIKeyKWEYRAGJOYTUHG-UHFFFAOYSA-N
XLogP0.28
TPSA73.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile?
The IUPAC name of 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile (CID 134891788) is 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile?
The canonical SMILES for 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile is Cc1cc(C#N)c(N)c(C)[n+]1O.
What is the InChIKey of 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile?
The InChIKey is KWEYRAGJOYTUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O/c1-5-3-7(4-9)8(10)6(2)11(5)12/h3,12H,10H2,1-2H3/q+1.
What are the key properties of 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile?
3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile has a molecular weight of 164.19 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hydroxy-2,6-dimethylpyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 134891788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).