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

C12H16N2O3 — CID 20801678

IUPAC1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOCC)c1=O
InChIInChI=1S/C12H16N2O3/c1-5-17-7-6-14-11(15)9(3)8(2)10(13-4)12(14)16/h15H,5-7H2,1-3H3
InChIKeyRYHZBMKWTZSKDW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds4

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

1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801678) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801678
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCOCC)c1=O
InChIInChI=1S/C12H16N2O3/c1-5-17-7-6-14-11(15)9(3)8(2)10(13-4)12(14)16/h15H,5-7H2,1-3H3
InChIKeyRYHZBMKWTZSKDW-UHFFFAOYSA-N
XLogP1.76
TPSA55.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3-Ethoxypropyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801680
2-(2-Hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl acetate
CID 20801682
6-Hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801686
6-Hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801687
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-1-[3-(2-hydroxyethoxy)propyl]-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801691
6-Hydroxy-3-isocyano-1-(2-methoxyethyl)-4,5-dimethylpyridin-2-one
CID 20801692
6-Hydroxy-3-isocyano-1-[3-(2-methoxyethoxy)propyl]-4,5-dimethylpyridin-2-one
CID 20801693
1-Ethyl-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 59676324
5-Amino-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 153148194

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801678) is 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CCOCC)c1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is RYHZBMKWTZSKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-5-17-7-6-14-11(15)9(3)8(2)10(13-4)12(14)16/h15H,5-7H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one?
1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).