chempirical

α-Ethyl-4-nitrobenzeneacetic acid

C10H11NO4CAS 7463-53-8209.20 g/mol

Open in Covalent MOL file
OHON+OO−
Carboxylic acidNitro

Properties

Molecular formula
C10H11NO4
Molar mass
209.20 g/mol
Exact mass
209.0688 Da
Melting point
122–123 °C
logP
2.17Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
7463-53-8
SMILES
CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey
XBGNOMBPRQVJSR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)

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Names and synonyms

8 names
  • Benzeneacetic acid, α-ethyl-4-nitro-
  • Butyric acid, 2-(p-nitrophenyl)-
  • 2-(p-Nitrophenyl)butyric acid
  • 2-(4-Nitrophenyl)butyric acid
  • 2-(4-Nitrophenyl)butanoic acid
  • DL-α-(p-Nitrophenyl)butyric acid
  • NSC 404387
  • NSC 68215

Work with α-Ethyl-4-nitrobenzeneacetic 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-Nitrophenyl)propionic acid19910-33-963 % similar 2-Phenylbutyric acid90-27-759 % similar (-)-2-Phenylbutyric acid938-79-459 % similar 3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-353 % similar 4-Nitro-dl-phenylalanine2922-40-952 % similar P-Nitro-D-phenylalanine56613-61-752 % similar P-Nitrophenylalanine949-99-552 % similar 1-Isopropyl-4-nitrobenzene1817-47-648 % similar

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

Same formula

2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-4 N-Phenyliminodiacetic acid1137-73-1 Benzyloxycarbonylglycine1138-80-3 2-(4-Formyl-2-methoxyphenoxy)acetamide186685-89-2 Methyl 4-acetamido-2-hydroxybenzoate4093-28-1 (αR)-α-[(Methoxycarbonyl)amino]benzeneacetic acid50890-96-5 Dimethyl 3-aminoterephthalate5372-81-6 Ethyl p-nitrophenylacetate5445-26-1

Elsewhere

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