6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one

C9H10N2O2 — CID 59676332

IUPAC6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(C)c1=O
InChIInChI=1S/C9H10N2O2/c1-5-6(2)8(12)11(4)9(13)7(5)10-3/h12H,1-2,4H3
InChIKeyZGVSTPLIZAORDG-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.26
Rot. Bonds

About 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one

6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one (PubChem CID 59676332) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one.

Molecular Properties

Compound Name6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one
PubChem CID59676332
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(C)c1=O
InChIInChI=1S/C9H10N2O2/c1-5-6(2)8(12)11(4)9(13)7(5)10-3/h12H,1-2,4H3
InChIKeyZGVSTPLIZAORDG-UHFFFAOYSA-N
XLogP1.26
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one?
The IUPAC name of 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one (CID 59676332) is 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one.
What is the SMILES notation for 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one?
The canonical SMILES for 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(C)c1=O.
What is the InChIKey of 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one?
The InChIKey is ZGVSTPLIZAORDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-6(2)8(12)11(4)9(13)7(5)10-3/h12H,1-2,4H3.
What are the key properties of 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one?
6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one has a molecular weight of 178.19 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-isocyano-1,4,5-trimethylpyridin-2-one is sourced from PubChem (CID 59676332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).