5-Nitrothiophene-3-carboxylic acid

C₅H₃NO₄SCAS 40357-96-8173.14 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₅H₃NO₄S
Molar mass: 173.14 g/mol
Exact mass: 172.9783 Da
logP: 1.35Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

40357-96-8

SMILES

C1=C(SC=C1C(=O)O)[N+](=O)[O-]

InChIKey

VNJUNWUOAKEIKG-UHFFFAOYSA-N

InChI

InChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)

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Names and synonyms

1 names

2-Nitrothiophene-4-carboxylic acid

Work with 5-Nitrothiophene-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

5-Nitroisophthalic acid618-88-262 % similar 3,5-Dinitrobenzoic acid99-34-362 % similar 3-Bromo-5-nitrobenzoic acid6307-83-154 % similar 4-Nitrobenzoic acid62-23-753 % similar 3,4-Dinitrobenzoic acid528-45-053 % similar 3-Fluoro-5-nitrobenzoic acid14027-75-953 % similar 3-Amino-5-nitrobenzoic acid618-84-853 % similar 2,4,6-Trinitrobenzoic acid129-66-851 % similar

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

Same formula

5-Nitro-2-thiophenecarboxylic acid6317-37-9

Elsewhere

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