1-Methyl 4-borono-3-nitrobenzoate

C₈H₈BNO₆CAS 85107-55-7224.96 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

85107-55-7

SMILES

COC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1

InChIKey

SFEJGHJCGQNFQC-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 4-borono-3-nitro-, 1-methyl ester
Benzoic acid, 4-borono-3-nitro-, methyl ester
[4-(Methoxycarbonyl)-2-nitrophenyl]boronic acid

Work with 1-Methyl 4-borono-3-nitrobenzoate

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

Methyl 4-hydroxy-3-nitrobenzoate99-42-367 % similar Dimethyl nitroterephthalate5292-45-566 % similar Methyl 3-nitro-4-methylbenzoate7356-11-864 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-963 % similar Methyl 4-amino-3-nitrobenzoate3987-92-663 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-561 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-560 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-660 % similar

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

Same formula

3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-8

Elsewhere

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