chempirical

3-Carboxy-5-nitrophenylboronic acid

C7H6BNO6CAS 101084-81-5210.94 g/mol

Open in Covalent MOL file
BN+OO−OOHOHHO
Boronic acidCarboxylic acidNitro

Properties

Molecular formula
C7H6BNO6
Molar mass
210.94 g/mol
Exact mass
211.0288 Da
logP
-1.03Crippen estimate
Polar surface area
120.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
3

Identifiers

CAS number
101084-81-5
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O)(O)O
InChIKey
WNIFCLWDGNHGMX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)

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Names and synonyms

1 names
  • 3-(Dihydroxyboranyl)-5-nitrobenzoic acid

Work with 3-Carboxy-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

5-Nitroisophthalic acid618-88-271 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-864 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-358 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-056 % similar 3-Amino-5-carboxylphenylboronic acid116378-40-654 % similar 3-Nitrophenylboronic acid13331-27-651 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-849 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-449 % similar

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

Elsewhere

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