chempirical

5-Nitro-1,2,3-benzenetricarboxylic acid

C9H5NO8CAS 3807-81-6255.14 g/mol

Open in Covalent MOL file
OHOOOHOOHN+OO−
Carboxylic acidNitro

Properties

Molecular formula
C9H5NO8
Molar mass
255.14 g/mol
Exact mass
255.0015 Da
logP
0.69Crippen estimate
Polar surface area
155.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4

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
3807-81-6
SMILES
C1=C(C=C(C(=C1C(=O)O)C(=O)O)C(=O)O)[N+](=O)[O-]
InChIKey
KIRNHRJGEAFKPM-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO8/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)

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Names and synonyms

1 names
  • 5-Nitrobenzene-1,2,3-tricarboxylic acid

Work with 5-Nitro-1,2,3-benzenetricarboxylic 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

2,4,6-Trinitrobenzoic acid129-66-872 % similar 4-Nitrophthalic acid610-27-568 % similar 4,4'-Dinitrodiphenic acid20246-81-566 % similar 3,5-Dinitrosalicylic acid609-99-465 % similar 2,5-Dinitrobenzoic acid610-28-664 % similar 5-Nitroisophthalic acid618-88-264 % similar 3,5-Dinitrobenzoic acid99-34-364 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-363 % similar

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

Elsewhere

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