chempirical

N-Methylacetoacetamide

C5H9NO2CAS 20306-75-6115.13 g/mol

Open in Covalent MOL file
NHOO
Ketone

Properties

Molecular formula
C5H9NO2
Molar mass
115.13 g/mol
Exact mass
115.0633 Da
Melting point
47 °C
Boiling point
170 °C (at 18 Torr)
logP
0.55Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P280, P302+P352, P317, P321, P362+P364, P501

Identifiers

CAS number
20306-75-6
SMILES
CN=C(O)CC(C)=O
InChIKey
ATWLCPHWYPSRBQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)

Weigh it out

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

Names and synonyms

4 names
  • Butanamide, N-methyl-3-oxo-
  • Acetoacetamide, N-methyl-
  • N-Methyl-3-oxobutanamide
  • 2-Acetyl-N-methylacetamide

Work with N-Methylacetoacetamide

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

Acetoacetanilide102-01-253 % similar Acetylacetone123-54-648 % similar 3-Oxo-N-(phenylmethyl)butanamide882-36-047 % similar 2′-Methylacetoacetanilide93-68-546 % similar Acetoacetamide5977-14-045 % similar N-(2-Chlorophenyl)-3-oxobutanamide93-70-945 % similar N-Methylpropionamide1187-58-244 % similar N-(Acetoacetyl)anthranilic acid35354-86-044 % similar

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

Same formula

N-Methyldiacetamide1113-68-4 1-(3-Hydroxy-1-azetidinyl)ethanone118972-96-6 Methyl 3-amino-2-butenoate14205-39-1 Proline147-85-3 N-(Hydroxymethyl)-2-pyrrolidone15438-71-8 s-Allylglycine16338-48-0 (5S)-5-(Hydroxymethyl)-2-pyrrolidinone17342-08-4 1-Amino-cyclobutanecarboxylic acid22264-16-0

Elsewhere

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