chempirical

Musk tibetene

C13H18N2O4CAS 145-39-1266.30 g/mol

Open in Covalent MOL file
N+OO−N+OO−
Nitro

Properties

Molecular formula
C13H18N2O4
Molar mass
266.30 g/mol
Exact mass
266.1267 Da
logP
3.73Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
145-39-1
SMILES
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
InChIKey
MINYPECWDZURGR-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

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Names and synonyms

9 names
  • Benzene, 1-(1,1-dimethylethyl)-3,4,5-trimethyl-2,6-dinitro-
  • Benzene, 1-tert-butyl-3,4,5-trimethyl-2,6-dinitro-
  • 1-(1,1-Dimethylethyl)-3,4,5-trimethyl-2,6-dinitrobenzene
  • 1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene
  • 2,6-Dinitro-3,4,5-trimethyl-tert-butylbenzene
  • Tibetene musk
  • NSC 78470
  • 1-tert-Butyl-2,6-dinitro-3,4,5-trimethylbenzene
  • Musk tibetine

Work with Musk tibetene

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

Musk xylene81-15-285 % similar Musk ketone81-14-166 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-462 % similar 1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene4074-25-346 % similar Musk ambrette83-66-944 % similar 2,3,5-Trimethyl-4-nitropyridine 1-oxide86604-79-740 % similar Trinitro-M-cresol602-99-338 % similar 2,6-Dinitrotoluene606-20-238 % similar

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

Same formula

Boc-3-(3-pyridyl)-L-alanine117142-26-4 Diethyl bis(2-cyanoethyl)malonate1444-05-9 N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-6 (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-2

Elsewhere

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