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Home> Encyclopedia > Hot Product Listed C   > CVFXPNIJPTXGHR-UHFFFAOYSA-N
1187570-88-2 structure

CVFXPNIJPTXGHR-UHFFFAOYSA-N

Iupac Name:ethyl 3-nitro-4-(propan-2-ylamino)benzoate
CAS No.:1187570-88-2
Molecular Weight:252.27
Molecular Formula:C12H16N2O4 (isomer)
Names and Identifiers
Synonyms

AK195537 AKOS026672482 ethyl 4-(isopropylamino)-3-nitrobenzoate K-1332 SCHEMBL4332105 Z8026 ZINC95496129

Inchi
InChI=1S/C12H16N2O4/c1-4-18-12(15)9-5-6-10(13-8(2)3)11(7-9)14(16)17/h5-8,13H,4H2,1-3H3
InChkey
CVFXPNIJPTXGHR-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=CC(=C(C=C1)NC(C)C)[N+](=O)[O-]
Computational chemical data
  • Molecular Weight:252.27g/mol
  • Molecular Formula:C12H16N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:252.111
  • Monoisotopic Mass:252.111
  • Complexity:301
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.2A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADCjhmAYyyILQRACJ AiTSSwCCAAAlAgAoiIEIfMoIZjLAtZmWMQhk0IHI6Ye82SOeCAAAQAAAACAQAACAAAAAQAAAAAAA AA==
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