Isonitrosoacetone

C3H5NO2CAS 31915-82-987.08 g/mol

Open in Covalent MOL file
ONOH
KetoneOxime

Properties

Molecular formula
C3H5NO2
Molar mass
87.08 g/mol
Exact mass
87.0320 Da
logP
0.04Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
31915-82-9
SMILES
CC(=O)/C=N/O
InChIKey
OVGLVOLWBBGQHS-DUXPYHPUSA-N
InChI
InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3/b4-2+

Weigh it out

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

Names and synonyms

1 names
  • 2-Oxopropanal oxime

Work with Isonitrosoacetone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Oxopropanal 1-oxime306-44-5Stereo not defined

Similar compounds

Methylglyoxime1804-15-544 % similar Methylglyoxal78-98-839 % similar Mesityl oxide141-79-738 % similar Methyl propenyl ketone3102-33-838 % similar 3-Penten-2-one625-33-238 % similar Methyl vinyl ketone78-94-438 % similar Isonitrosoacetophenone532-54-735 % similar 4-Amino-3-penten-2-one1118-66-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitro-1-propene4749-28-4 2-Oxazolidone497-25-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook