chempirical

2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic acid

C13H9NO5CAS 376591-95-6259.22 g/mol

Open in Covalent MOL file
OHON+OO−OH
Carboxylic acidNitroPhenol

Properties

Molecular formula
C13H9NO5
Molar mass
259.22 g/mol
Exact mass
259.0481 Da
logP
2.67Crippen estimate
Polar surface area
100.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
376591-95-6
SMILES
O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1
InChIKey
JCFPSTQCDAZKJN-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)

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Names and synonyms

2 names
  • [1,1′-Biphenyl]-3-carboxylic acid, 2′-hydroxy-3′-nitro-
  • 3′-Nitro-2′-hydroxybiphenyl-3-carboxylic acid

Work with 2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic 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-Nitrosalicylic acid85-38-160 % similar 3,4-Dinitrobenzoic acid528-45-053 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-053 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-753 % similar 4-Chloro-3-nitrobenzoic acid96-99-153 % similar 2,6-Dinitrophenol573-56-851 % similar Nitroterephthalic acid610-29-751 % similar 2'-Fluorobiphenyl-3-carboxylic acid103978-23-050 % similar

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

Elsewhere

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