chempirical

1-Ethynyl-4-nitrobenzene

C8H5NO2CAS 937-31-5147.13 g/mol

Open in Covalent MOL file
N+OO−
AlkyneNitro

Properties

Molecular formula
C8H5NO2
Molar mass
147.13 g/mol
Exact mass
147.0320 Da
Melting point
147–148 °C
logP
1.58Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
937-31-5
SMILES
C#Cc1ccc([N+](=O)[O-])cc1
InChIKey
GAZZTEJDUGESGQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H

Weigh it out

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

Names and synonyms

11 names
  • Benzene, 1-ethynyl-4-nitro-
  • (p-Nitrophenyl)acetylene
  • p-Ethynylnitrobenzene
  • (4-Nitrophenyl)ethyne
  • (4-Nitrophenyl)acetylene
  • 4-Ethynylnitrobenzene
  • 1-Nitro-4-ethynylbenzene
  • 4-Ethynyl-1-nitrobenzene
  • p-Nitroethynylbenzene
  • NSC 71089
  • 4-Nitroethynylbenzene

Work with 1-Ethynyl-4-nitrobenzene

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-Dinitrobenzene100-25-463 % similar 4-Nitrobenzonitrile619-72-760 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-156 % similar 4-Nitrochlorobenzene100-00-550 % similar 4-Nitroaniline100-01-650 % similar 4-Nitrophenol100-02-750 % similar Bis(4-nitrophenyl) disulfide100-32-350 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-350 % similar

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

Same formula

3-Cyanobenzoic acid1877-72-1 1-Ethynyl-3-nitrobenzene3034-94-4 1,3-Benzodioxole-5-carbonitrile4421-09-4 Benzoyl isocyanate4461-33-0 4-Cyanobenzoic acid619-65-8 Phthalimide85-41-6 Isatin91-56-5

Elsewhere

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