Nitisinone

C14H10F3NO5CAS 104206-65-7329.23 g/mol

Open in Covalent MOL file
OOOFFFN+OO−
Alkyl halideKetoneNitro

Properties

Molecular formula
C14H10F3NO5
Molar mass
329.23 g/mol
Exact mass
329.0511 Da
Melting point
140–142 °C
logP
2.73Crippen estimate
Polar surface area
94.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P270, P280, P301+P317, P302+P352, P316, P321, P330, P361+P364, P405, P501

Identifiers

CAS number
104206-65-7
SMILES
O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
OUBCNLGXQFSTLU-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

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Names and synonyms

7 names
  • 1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]-
  • 2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione
  • SC 0735
  • Orfadin
  • NTBC
  • Nitisone
  • Nityr

Work with Nitisinone

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

Mesotrione104206-82-861 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-560 % similar Methyl 2-nitro-4-(trifluoromethyl)benzoate228418-45-957 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-749 % similar (2-Nitro-4-trifluorobenzyl)acetic acid1735-91-748 % similar N-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine40832-82-448 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-248 % similar 2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook