3-Methoxycarbonyl-5-nitrophenylboronic acid

C₈H₈BNO₆CAS 117342-20-8224.96 g/mol

Open in Covalent MOL file

Boronic acid Ester Nitro

Properties

Molecular formula: C₈H₈BNO₆
Molar mass: 224.96 g/mol
Exact mass: 225.0445 Da
logP: -0.94Crippen estimate
Polar surface area: 109.9 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3

Identifiers

CAS number

117342-20-8

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC)(O)O

InChIKey

CDGIRLKQNJXHBJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3

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Names and synonyms

1 names

3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)

Work with 3-Methoxycarbonyl-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

Dimethyl 5-nitroisophthalate13290-96-572 % similar Methyl 3,5-dinitrobenzoate2702-58-172 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-064 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-564 % similar 1-Methyl 3-amino-5-boronobenzoate380430-56-858 % similar Methyl 3-nitrobenzoate618-95-158 % similar Methyl 4-nitrobenzoate619-50-156 % similar Methyl 2-hydroxy-3,5-dinitrobenzoate22633-33-650 % similar

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

Same formula

1-Methyl 4-borono-3-nitrobenzoate85107-55-7

Elsewhere

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