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

C12H16N2O3 — CID 20801686

IUPAC6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(C(CC)CO)c1=O
InChIInChI=1S/C12H16N2O3/c1-5-9(6-15)14-11(16)8(3)7(2)10(13-4)12(14)17/h9,15-16H,5-6H2,1-3H3
InChIKeyJXITYFLNJRQVKF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds3

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

6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801686) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801686
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(C(CC)CO)c1=O
InChIInChI=1S/C12H16N2O3/c1-5-9(6-15)14-11(16)8(3)7(2)10(13-4)12(14)17/h9,15-16H,5-6H2,1-3H3
InChIKeyJXITYFLNJRQVKF-UHFFFAOYSA-N
XLogP1.66
TPSA66.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydroxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801677
1-(2-Ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801678
1-(3-Ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801680
6-Hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801688
6-Hydroxy-1-(2-hydroxyethyl)-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801690
6-Hydroxy-3-isocyano-1-(2-methoxyethyl)-4,5-dimethylpyridin-2-one
CID 20801692

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801686) is 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(C(CC)CO)c1=O.
What is the InChIKey of 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is JXITYFLNJRQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-5-9(6-15)14-11(16)8(3)7(2)10(13-4)12(14)17/h9,15-16H,5-6H2,1-3H3.
What are the key properties of 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one?
6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).