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Home> Hot Product Listed M   > MCULE-7752497061
362670-06-2 structure

MCULE-7752497061

Iupac Name:tert-butyl N-(5-fluoro-2-nitrophenyl)carbamate
CAS No.:362670-06-2
Molecular Weight:256.233
Molecular Formula:C14H11F2N3O3 (isomer)
Names and Identifiers
Synonyms

MOLPORT-019-686-266 n-(3,4-difluorophenyl)-2-(3-methoxybenzenesulfinyl)propanamide Z1154908799

Inchi
InChI=1S/C11H13FN2O4/c1-11(2,3)18-10(15)13-8-6-7(12)4-5-9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
InChkey
KQXLDRFQXVVIJB-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)F)[N+](=O)[O-]
Computational chemical data
  • Molecular Weight:256.233g/mol
  • Molecular Formula:C14H11F2N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:256.086
  • Monoisotopic Mass:256.086
  • Complexity:324
  • Rotatable Bond Count:3
  • 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: AAADccBzOQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAUAAAADEyBkAgyyILQRACJ ACRCWwCCAAAhAgAoiAAAdIsIYCLAkZGcIAhglIBIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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