chempirical

5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C8H9NO3CAS 253870-02-9167.16 g/mol

Open in Covalent MOL file
NHOOHO
AldehydeCarboxylic acid

Properties

Molecular formula
C8H9NO3
Molar mass
167.16 g/mol
Exact mass
167.0582 Da
Melting point
286 °C (decomposes)
logP
1.14Crippen estimate
Polar surface area
70.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
253870-02-9
SMILES
Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIKey
YCIHQDVIAISDPS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)

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Names and synonyms

4 names
  • 1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-
  • 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid
  • 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid
  • 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid

Work with 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic 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

Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate2199-59-955 % similar 3-Acetyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid2386-33-643 % similar 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-940 % similar 4,6-Dimethyl-5-pyrimidinecarboxylic acid157335-93-836 % similar 2,6-Dihydroxy-4-methylbenzoic acid480-67-135 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-735 % similar 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-234 % similar 6-Formyl-2,3-dimethoxybenzoic acid519-05-133 % similar

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

Same formula

2-(4-Nitrophenyl)ethanol100-27-6 P-Nitrophenetole100-29-8 1-Methoxy-4-methyl-2-nitrobenzene119-10-8 Glycin122-87-2 2-Methoxy-1-methyl-4-nitrobenzene13120-77-9 2,4-Dimethyl-6-nitrophenol14452-34-7 2-Nitrobenzeneethanol15121-84-3 4-Methoxy-1-methyl-2-nitrobenzene17484-36-5

Elsewhere

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