chempirical

3-Benzyloxycarbonyl-5-nitrophenylboronic acid

C14H12BNO6CAS 380430-62-6301.06 g/mol

Open in Covalent MOL file
BN+OO−OOHOHO
Boronic acidEsterNitro

Properties

Molecular formula
C14H12BNO6
Molar mass
301.06 g/mol
Exact mass
301.0758 Da
logP
0.63Crippen estimate
Polar surface area
109.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
380430-62-6
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=CC=C2)(O)O
InChIKey
YDPDKQXYZBUILB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2

Weigh it out

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Names and synonyms

1 names
  • (3-Benzyloxycarbonyl-5-nitrophenyl)boronic acid

Work with 3-Benzyloxycarbonyl-5-nitrophenylboronic acid

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

(3-Ethoxycarbonyl-5-nitrophenyl)boronic acid850568-37-569 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-863 % similar 1-(Phenylmethyl) 3-boronobenzoate380430-52-462 % similar (4-Benzyloxycarbonylphenyl)boronic acid184000-11-159 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-555 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-148 % similar Ethyl 3,5-dinitrobenzoate618-71-348 % similar Benzyl benzoate120-51-447 % similar

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

Elsewhere

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