6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one

C12H16N2O4 — CID 20801687

IUPAC6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOCCO)c1=O
InChIInChI=1S/C12H16N2O4/c1-8-9(2)11(16)14(4-6-18-7-5-15)12(17)10(8)13-3/h15-16H,4-7H2,1-2H3
InChIKeyOJSNPOXFWFMGAR-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.73
Rot. Bonds5

About 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one

6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801687) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801687
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOCCO)c1=O
InChIInChI=1S/C12H16N2O4/c1-8-9(2)11(16)14(4-6-18-7-5-15)12(17)10(8)13-3/h15-16H,4-7H2,1-2H3
InChIKeyOJSNPOXFWFMGAR-UHFFFAOYSA-N
XLogP0.73
TPSA76.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801687) is 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CCOCCO)c1=O.
What is the InChIKey of 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is OJSNPOXFWFMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-9(2)11(16)14(4-6-18-7-5-15)12(17)10(8)13-3/h15-16H,4-7H2,1-2H3.
What are the key properties of 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 252.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).