4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile

C15H19N3O5CAS 675126-26-8321.33 g/mol

Open in Covalent MOL file
ON+OO−NONO
EtherNitrileNitroTertiary amine

Properties

Molecular formula
C15H19N3O5
Molar mass
321.33 g/mol
Exact mass
321.1325 Da
Melting point
127 °C
logP
1.58Crippen estimate
Polar surface area
97.9 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
7

Hazards

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

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Identifiers

CAS number
675126-26-8
SMILES
COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1
InChIKey
FYCDMKYKGPHRFW-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O5/c1-21-14-10-13(18(19)20)12(11-16)9-15(14)23-6-2-3-17-4-7-22-8-5-17/h9-10H,2-8H2,1H3

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Names and synonyms

3 names
  • Benzonitrile, 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitro-
  • 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile
  • 2-Nitro-4-methoxy-5-[3-(morpholin-4-yl)]propoxybenzonitrile

Work with 4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile

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

4,5-Dimethoxy-2-nitrobenzonitrile102714-71-665 % similar 4-Methoxy-2-nitrobenzonitrile38469-83-946 % similar 1,2-Dimethoxy-4,5-dinitrobenzene3395-03-744 % similar Methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate214470-57-243 % similar 2-Cyano-5-nitroanisole101084-96-243 % similar N'-(2-Cyano-5-methoxy-4-nitrophenyl)-N,N-dimethylformimidamide1269400-04-543 % similar 7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one199327-61-242 % similar 3-Methoxy-2-nitro benzonitrile142596-50-741 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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