4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

C₁₃H₁₃NO₂CAS 15898-26-7215.25 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₃H₁₃NO₂
Molar mass: 215.25 g/mol
Exact mass: 215.0946 Da
logP: 2.79Crippen estimate
Polar surface area: 42.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Identifiers

CAS number

15898-26-7

SMILES

CC1=CC=C(N1C2=CC=C(C=C2)C(=O)O)C

InChIKey

WNZAIUIEXCYTCY-UHFFFAOYSA-N

InChI

InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)

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Names and synonyms

1 names

4-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid

Work with 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic 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

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethanone83935-45-961 % similar Terephthalic acid100-21-056 % similar 4,4',4''-Nitrilotribenzoic acid118996-38-650 % similar 3,4-Dimethylbenzoic acid619-04-550 % similar 4-(Dimethylamino)benzoic acid619-84-150 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-250 % similar 4-Acetylbenzoic acid586-89-048 % similar 4,4′-Oxybis[benzoic acid]2215-89-647 % similar

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

Same formula

Alpha-Amino-2-naphthalenepropanoic acid14108-60-2 2-Naphthylalanine58438-03-2 D-3-(2-Naphthyl)alanine76985-09-6

Elsewhere

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