chempirical

3-Cyano-5-nitrobenzeneboronic acid

C7H5BN2O4CAS 913835-33-3191.94 g/mol

Open in Covalent MOL file
BN+OO−NOHHO
Boronic acidNitrileNitro

Properties

Molecular formula
C7H5BN2O4
Molar mass
191.94 g/mol
Exact mass
192.0342 Da
logP
-0.85Crippen estimate
Polar surface area
107.4 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

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
913835-33-3
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O
InChIKey
QUEXUUUNGPZTPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H

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

Names and synonyms

1 names
  • 3-Cyano-5-nitrobenzeneboronic acid 98

Work with 3-Cyano-5-nitrobenzeneboronic 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

3,5-Dinitrobenzonitrile4110-35-468 % similar (3-Amino-5-nitrophenyl)boronic acid hydrochloride389621-79-853 % similar 3-Nitrophenylboronic acid13331-27-653 % similar 3-Nitrobenzonitrile619-24-953 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-552 % similar 4-Nitrophenylboronic acid24067-17-250 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-150 % similar 4-Nitrobenzonitrile619-72-750 % similar

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

Elsewhere

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