chempirical

2-Chloro-4-nitrophenyl β-D-glucopyranoside

C12H14ClNO8CAS 120221-14-9335.69 g/mol

Open in Covalent MOL file
ON+O−OOOHOHHOHOCl
AcetalAlcoholAryl halideEtherNitro

Properties

Molecular formula
C12H14ClNO8
Molar mass
335.69 g/mol
Exact mass
335.0408 Da
logP
-0.57Crippen estimate
Polar surface area
142.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
120221-14-9
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIKey
PJCVBKZRKNFZOD-RMPHRYRLSA-N
InChI
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1

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Names and synonyms

2 names
  • β-D-Glucopyranoside, 2-chloro-4-nitrophenyl
  • 2′-Chloro-4′-nitrophenyl β-D-glucopyranoside

Work with 2-Chloro-4-nitrophenyl β-D-glucopyranoside

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

P-Nitrophenyl α-D-mannopyranoside10357-27-467 % similar P-Nitrophenyl β-D-glucopyranoside2492-87-767 % similar P-Nitrophenyl β-D-galactopyranoside3150-24-167 % similar P-Nitrophenyl β-D-mannopyranoside35599-02-167 % similar P-Nitrophenyl α-D-glucopyranoside3767-28-067 % similar P-Nitrophenyl α-D-galactopyranoside7493-95-067 % similar 2-Chloro-4-nitrophenylmaltotrioside118291-90-063 % similar 2-Nitrophenyl β-D-glucopyranoside2816-24-262 % similar

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

Elsewhere

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