4-Nitrobenzoylacetonitrile

C9H6N2O3CAS 3383-43-5190.16 g/mol

Open in Covalent MOL file
ONN+OO−
KetoneNitrileNitro

Properties

Molecular formula
C9H6N2O3
Molar mass
190.16 g/mol
Exact mass
190.0378 Da
logP
1.69Crippen estimate
Polar surface area
84.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3383-43-5
SMILES
C1=CC(=CC=C1C(=O)CC#N)[N+](=O)[O-]
InChIKey
DXYPCBNFJFSXFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2

Weigh it out

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Names and synonyms

1 names
  • 3-(4-Nitrophenyl)-3-oxopropanenitrile

Work with 4-Nitrobenzoylacetonitrile

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

4-Nitrophenacyl bromide99-81-061 % similar Benzoylacetonitrile614-16-457 % similar α-Amino-p-nitroacetophenone hydrochloride5425-81-056 % similar 4-Bromobenzoylacetonitrile4592-94-355 % similar 4-Chlorobenzoylacetonitrile4640-66-855 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-955 % similar 4-Nitrophenylacetonitrile555-21-555 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Nitro-1H-indole-3-carboxaldehyde10553-14-7 Nitroxoline4008-48-4 3-Nitro-4-quinolinol50332-66-6 4-Nitroquinoline 1-oxide56-57-5 5-Nitro-1H-indole-3-carbaldehyde6625-96-3

Elsewhere

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