1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one

C11H14N2O4 — CID 20801677

IUPAC1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CC(O)CO)c1=O
InChIInChI=1S/C11H14N2O4/c1-6-7(2)10(16)13(4-8(15)5-14)11(17)9(6)12-3/h8,14-16H,4-5H2,1-2H3
InChIKeyBJEBMBHLLBHDON-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds3

About 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one

1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801677) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801677
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CC(O)CO)c1=O
InChIInChI=1S/C11H14N2O4/c1-6-7(2)10(16)13(4-8(15)5-14)11(17)9(6)12-3/h8,14-16H,4-5H2,1-2H3
InChIKeyBJEBMBHLLBHDON-UHFFFAOYSA-N
XLogP0.07
TPSA87.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801677) is 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CC(O)CO)c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is BJEBMBHLLBHDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6-7(2)10(16)13(4-8(15)5-14)11(17)9(6)12-3/h8,14-16H,4-5H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 238.24 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).