chempirical

4-Nitrohippuric acid

C9H8N2O5CAS 2645-07-0224.17 g/mol

Open in Covalent MOL file
OHONHON+OO−
AmideCarboxylic acidNitro

Properties

Molecular formula
C9H8N2O5
Molar mass
224.17 g/mol
Exact mass
224.0433 Da
Melting point
130–132 °C
logP
0.41Crippen estimate
Polar surface area
109.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Identifiers

CAS number
2645-07-0
SMILES
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)

Weigh it out

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

Names and synonyms

12 names
  • Glycine, N-(4-nitrobenzoyl)-
  • Glycine, N-(p-nitrobenzoyl)-
  • Hippuric acid, p-nitro-
  • N-(4-Nitrobenzoyl)glycine
  • p-Nitrohippuric acid
  • N-(p-Nitrobenzoyl)glycine
  • 4-Nitrobenzoylglycine
  • NSC 33334
  • (4-Nitrobenzoylamino)acetic acid
  • 2-[(4-Nitrobenzoyl)amino]acetic acid
  • 2-(4-Nitrobenzamido)acetic acid
  • 2-[(4-Nitrophenyl)formamido]acetic acid

Work with 4-Nitrohippuric 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

N-(4-Nitrobenzoyl)-β-alanine59642-21-676 % similar P-Methylhippuric acid27115-50-059 % similar P-Aminohippuric acid61-78-959 % similar N-(4-Nitrobenzoyl)-L-glutamic acid6758-40-358 % similar 4-Nitrobenzoic acid hydrazide636-97-556 % similar 3-(4-Nitrophenyl)propionic acid16642-79-855 % similar N-(2,4-Dinitrophenyl)glycine1084-76-053 % similar 4-Nitrobenzoic acid62-23-753 % similar

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

Same formula

4-(Acetylamino)-3-nitrobenzoic acid1539-06-6 5-Acetamido-2-nitrobenzoic acid4368-83-6

Elsewhere

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