chempirical

N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide

C14H19N3O8CAS 76820-34-3357.32 g/mol

Open in Covalent MOL file
ON+O−OHNOHOHONHHOHO
AlcoholNitro

Properties

Molecular formula
C14H19N3O8
Molar mass
357.32 g/mol
Exact mass
357.1172 Da
Melting point
128–132 °C
logP
-1.09Crippen estimate
Polar surface area
189.2 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
9

Identifiers

CAS number
76820-34-3
SMILES
O=[N+]([O-])c1cc(C(O)=NCC(O)CO)cc(C(O)=NCC(O)CO)c1
InChIKey
LJEBHEAPZMNBSI-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23)

Weigh it out

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

Names and synonyms

3 names
  • 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-nitro-
  • 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-5-nitro-
  • 1-N,3-N-Bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide

Work with N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide

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

5-Nitroisophthalic acid618-88-244 % similar 3,5-Dinitrobenzamide121-81-341 % similar 3-Nitrobenzohydrazide618-94-040 % similar 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide76801-93-940 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-738 % similar 3-Nitrobenzamide645-09-037 % similar 3,5-Dinitrobenzenemethanol71022-43-037 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-137 % similar

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

Same formula

Dtpa dianhydride23911-26-4

Elsewhere

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