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

C₈H₉NO₃CAS 253870-02-9167.16 g/mol

Open in Covalent MOL file

Aldehyde Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed17.5% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation22.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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

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 N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide356068-86-547 % similar 3-Acetyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid2386-33-643 % similar 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid5442-91-141 % similar 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-940 % similar 3,4-Dimethyl-1H-pyrazole-5-carboxylic acid89831-40-340 % similar 2,3,5,6-Tetrafluoro-4-methylbenzoic acid652-32-439 % similar 2,5-Dimethylpyrrole-3-carboxylic acid57338-76-837 % 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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