chempirical

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

C9H11NO3CAS 2386-33-6181.19 g/mol

Open in Covalent MOL file
OOOHNH
AlcoholCarboxylic AcidKetone

Properties

Molecular formula
C9H11NO3
Molar mass
181.19 g/mol
Exact mass
181.0739 Da
Melting point
204 °C
logP
1.53Crippen estimate
Polar surface area
70.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
2386-33-6
SMILES
CC(=O)c1c(C(=O)O)[nH]c(C)c1C
InChIKey
PPSGKMWFWAXDHT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-4-5(2)10-8(9(12)13)7(4)6(3)11/h10H,1-3H3,(H,12,13)

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Names and synonyms

2 names
  • 1H-Pyrrole-2-carboxylic acid, 3-acetyl-4,5-dimethyl-
  • Pyrrole-2-carboxylic acid, 3-acetyl-4,5-dimethyl-

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

Same formula

2,3-Dimethoxybenzamide1521-39-7 3,4-Dimethoxybenzamide1521-41-1 3,5-Dimethoxybenzamide17213-58-0 (±)-O-Tyrosine2370-61-8 Methyl 3-amino-4-methoxybenzoate24812-90-6 Methyl 4-amino-2-methoxybenzoate27492-84-8 Methyl (αR)-α-amino-4-hydroxybenzeneacetate37763-23-8 Methyl 4-amino-3-methoxybenzoate41608-64-4

Elsewhere

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