5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile

C₁₂H₉N₃O₂SCAS 138564-59-7259.28 g/mol

Open in Covalent MOL file

Nitrile Nitro Secondary amine

Properties

Molecular formula: C₁₂H₉N₃O₂S
Molar mass: 259.28 g/mol
Exact mass: 259.0415 Da
Melting point: 97–100 °C
logP: 3.58Crippen estimate
Polar surface area: 79.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 608-060-00-5), via PubChem.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

138564-59-7

SMILES

Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1

InChIKey

NPXUFPFFHANGDL-UHFFFAOYSA-N

InChI

InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3

Weigh it out

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

Names and synonyms

3 names

5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile
3-Thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]-
2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile

Work with 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile

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

2,6-Dinitrobenzonitrile35213-00-449 % similar 2-Nitrobenzonitrile612-24-849 % similar 3-Nitrophthalonitrile51762-67-548 % similar 2-Nitrodiphenylamine119-75-547 % similar 2-Methyl-6-nitrobenzonitrile1885-76-346 % similar 4-Methyl-2-nitrobenzonitrile26830-95-546 % similar N-Methyl-2-nitrobenzenamine612-28-245 % similar 2,4′-Dinitrodiphenylamine612-36-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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