chempirical

4-Nitrobenzenebutanoic acid

C10H11NO4CAS 5600-62-4209.20 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
92 °C
logP
2.00Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
5600-62-4
SMILES
O=C(O)CCCc1ccc([N+](=O)[O-])cc1
InChIKey
WQMLUHZFRFCQDB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)

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

Names and synonyms

8 names
  • Benzenebutanoic acid, 4-nitro-
  • Butyric acid, 4-(p-nitrophenyl)-
  • 4-(p-Nitrophenyl)butyric acid
  • p-Nitrobenzenebutyric acid
  • 4-(4-Nitrophenyl)butanoic acid
  • 4-(4-Nitrophenyl)butyric acid
  • 4-(p-Nitrophenyl)butanoic acid
  • NSC 78455

Work with 4-Nitrobenzenebutanoic 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

3-(4-Nitrophenyl)propionic acid16642-79-882 % similar (4-Nitrophenyl)acetic acid104-03-069 % similar (4-Nitrophenoxy)acetic acid1798-11-460 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-858 % similar 4-Phenylbutyric acid1821-12-157 % similar N-(4-Nitrobenzoyl)-β-alanine59642-21-657 % similar 4-Hydroxybenzenebutanoic acid7021-11-657 % similar 4-Methylbenzenebutanoic acid4521-22-655 % 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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