chempirical

1,2-Dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-3-pyridinecarbonitrile

C13H18N2O3CAS 68612-94-2250.30 g/mol

Open in Covalent MOL file
OHNOON
EtherNitrilePhenol

Properties

Molecular formula
C13H18N2O3
Molar mass
250.30 g/mol
Exact mass
250.1317 Da
logP
1.55Crippen estimate
Polar surface area
75.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
68612-94-2
SMILES
Cc1cc(O)n(CCCOC(C)C)c(=O)c1C#N
InChIKey
VSQJORHLXHADFP-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,16H,4-6H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-
  • 3-Cyano-6-hydroxy-N-(3-isopropoxypropyl)-4-methylpyridone
  • 6-Hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Work with 1,2-Dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-3-pyridinecarbonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile39108-47-969 % similar 1-Ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile28141-13-161 % similar 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinecarbonitrile27074-03-952 % similar 4-Hydroxy-2,6-dimethylbenzonitrile58537-99-835 % similar 3-Carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-pyridone29097-12-933 % similar 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile5444-02-031 % similar 3-Cyano-4,6-dimethyl-2-hydroxypyridine769-28-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Lacosamide175481-36-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook