chempirical

Knk-437

C13H11NO4CAS 218924-25-5245.23 g/mol

Open in Covalent MOL file
NOOOO
AcetalAlkeneAmideEtherLactam

Properties

Molecular formula
C13H11NO4
Molar mass
245.23 g/mol
Exact mass
245.0688 Da
logP
1.19Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
218924-25-5
SMILES
C\1CN(C(=O)/C1=C/C2=CC3=C(C=C2)OCO3)C=O
InChIKey
LZGGUFLRKIMBDQ-BJMVGYQFSA-N
InChI
InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+

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Names and synonyms

1 names
  • 3,4-Methylenedioxy-benzylidine-gamma-butyrolactam

Work with Knk-437

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

Piperonal120-57-045 % similar 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylic acid49711-55-944 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-044 % similar Heliotropyl acetone3160-37-041 % similar 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal83047-59-041 % similar 5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one7780-20-340 % similar Piperine94-62-240 % similar Isosafrole120-58-138 % similar

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

Same formula

Dimethyl Quinoline-2,3-dicarboxylate17507-03-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook