2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole

C12H12N2O2CAS 5044-22-4216.24 g/mol

Open in Covalent MOL file
NN+OO−
Nitro

Properties

Molecular formula
C12H12N2O2
Molar mass
216.24 g/mol
Exact mass
216.0899 Da
Melting point
145 °C
logP
3.00Crippen estimate
Polar surface area
48.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
5044-22-4
SMILES
Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1
InChIKey
JXJRCFOGAIXRCU-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3

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Names and synonyms

4 names
  • 1H-Pyrrole, 2,5-dimethyl-1-(4-nitrophenyl)-
  • Pyrrole, 2,5-dimethyl-1-(p-nitrophenyl)-
  • 2,5-Dimethyl-1-(4-nitrophenyl)pyrrole
  • N-(p-Nitrophenyl)-2,5-dimethylpyrrole

Work with 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole

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

1,4-Dinitrobenzene100-25-456 % similar 4-Nitrotoluene99-99-055 % similar 1-(4-Nitrophenyl)-1H-pyrrole4533-42-053 % similar N,N-Dimethyl-4-nitroaniline100-23-250 % similar Bis(4-nitrophenyl) disulfide100-32-350 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-150 % similar 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine20440-93-150 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4'-Bis(hydroxymethyl)-2,2'-bipyridine109073-77-0 4,4'-Dimethoxy-2,2'-bipyridyl17217-57-1 3,3′-Dihydroxy-4,4′-diaminobiphenyl2373-98-0 2-(1-Naphthyloxy)acetohydrazide24310-15-4 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid321309-43-7 2,2′-(1,3-Phenylene)bis(2-oxazoline)34052-90-9 (3S)-1H,2H,3H,4H,9H-Pyrido(3,4-b)indole-3-carboxylic acid42438-90-4 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid6052-68-2

Elsewhere

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