chempirical

Brofoxine

C10H10BrNO2CAS 21440-97-1256.10 g/mol

Open in Covalent MOL file
OONHBr
Aryl halide

Properties

Molecular formula
C10H10BrNO2
Molar mass
256.10 g/mol
Exact mass
254.9895 Da
Melting point
203–205 °C
logP
3.26Crippen estimate
Polar surface area
41.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Identifiers

CAS number
21440-97-1
SMILES
CC1(C)OC(O)=Nc2ccc(Br)cc21
InChIKey
JRXGULDSFFLUAO-UHFFFAOYSA-N
InChI
InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)

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Names and synonyms

5 names
  • 2H-3,1-Benzoxazin-2-one, 6-bromo-1,4-dihydro-4,4-dimethyl-
  • 6-Bromo-1,4-dihydro-4,4-dimethyl-2H-3,1-benzoxazin-2-one
  • FI 6820
  • 6-Bromo-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
  • 6-Bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

Work with Brofoxine

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

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

Elsewhere

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