chempirical

2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C12H17BN2O5CAS 1083168-94-8280.09 g/mol

Open in Covalent MOL file
ONBOON+OO−
Boronic esterEtherNitro

Properties

Molecular formula
C12H17BN2O5
Molar mass
280.09 g/mol
Exact mass
280.1231 Da
logP
1.30Crippen estimate
Polar surface area
83.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
1083168-94-8
SMILES
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIKey
XWXOPFXUTOQOSM-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3

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Names and synonyms

1 names
  • Pyridine, 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Work with 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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

2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine445264-61-946 % similar 2-Chloropyrimidine-5-boronic acid pinacol ester1003845-08-641 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine1093819-50-141 % similar 2-Methoxy-6-methyl-3-nitropyridine112163-03-839 % similar 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane171364-79-738 % similar 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane325142-84-538 % similar 6-Methoxy-3-nitropyridine5446-92-438 % similar Trinitroanisole606-35-938 % similar

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

Elsewhere

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