chempirical

N-(4-Nitrobenzoyl)-β-alanine

C10H10N2O5CAS 59642-21-6238.20 g/mol

Open in Covalent MOL file
OHONHON+OO−
AmideCarboxylic acidNitro

Properties

Molecular formula
C10H10N2O5
Molar mass
238.20 g/mol
Exact mass
238.0590 Da
Melting point
160–161 °C
logP
0.80Crippen estimate
Polar surface area
109.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Identifiers

CAS number
59642-21-6
SMILES
O=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
PDTLZWITKYGYDN-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)

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Names and synonyms

2 names
  • β-Alanine, N-(4-nitrobenzoyl)-
  • 3-[(4-Nitrophenyl)formamido]propanoic acid

Work with N-(4-Nitrobenzoyl)-β-alanine

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

4-Nitrohippuric acid2645-07-076 % similar N-(4-Nitrobenzoyl)-L-glutamic acid6758-40-362 % similar N-(4-Aminobenzoyl)-β-alanine7377-08-460 % similar 3-(4-Nitrophenyl)propionic acid16642-79-860 % similar 4-Nitrobenzenebutanoic acid5600-62-457 % similar 4-Nitrobenzoic acid hydrazide636-97-553 % similar (4-Nitrophenoxy)acetic acid1798-11-450 % similar N-(4-Nitrophenyl)benzamide3393-96-250 % similar

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

Elsewhere

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