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Home> Hot Product Listed J   > JBXLGRYXUPBUFC-BQYQJAHWSA-N
71516-33-1 structure

JBXLGRYXUPBUFC-BQYQJAHWSA-N

Iupac Name:methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrobenzoate
CAS No.:71516-33-1
Molecular Weight:250.254
Molecular Formula:C12H14N2O4 (isomer)
Names and Identifiers
Synonyms

(e)-methyl 2-(2-(dimethylamino) vinyl)-3-nitrobenzoate (e)-methyl 2-(2-(dimethylamino)-vinyl)-3-nitrobenzoate 2-[(e)-2-(dimethylamino)vinyl]-3-nitrobenzoic acid methyl ester AJ-97039 AKOS016844847 AX8254890 benzoic acid, 2-[2-(dimethylamino)ethenyl]-3-nitro-, methyl ester DTXSID70478575 L-1002 SCHEMBL305926 ZINC38876510

Inchi
InChI=1S/C12H14N2O4/c1-13(2)8-7-9-10(12(15)18-3)5-4-6-11(9)14(16)17/h4-8H,1-3H3/b8-7+
InChkey
JBXLGRYXUPBUFC-BQYQJAHWSA-N
Canonical Smiles
CN(C)C=CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
Computational chemical data
  • Molecular Weight:250.254g/mol
  • Molecular Formula:C12H14N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:250.095
  • Monoisotopic Mass:250.095
  • Complexity:336
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:75.4A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAjBmAYyyIMQRACJ AiTWSwCCAAAkAgAoiAEIbMoIJjKAtZmAMQBkwAEI6Ye8yKCOgAAAQAASAAAAAACAACQAAAAAAAAA AA==
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