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Home> Encyclopedia > Hot Product Listed X   > XYBNNKQNJNRUQN-UHFFFAOYSA-N
925004-76-8 structure

XYBNNKQNJNRUQN-UHFFFAOYSA-N

Iupac Name:methyl 2-chloro-6-phenylpyridine-4-carboxylate
CAS No.:925004-76-8
Molecular Weight:247.678g/mol
Molecular Formula:C13H10ClNO2 (isomer)
Names and Identifiers
Synonyms

2-chloro-6-phenyl-isonicotinic acid methyl ester BP-12994 cor0004101 DA-00909 methyl 2-chloro-6-phenylisonicotinate methyl 2-chloro-6-phenylpyridine-4-carboxylate or322734 SCHEMBL732748 ZINC40450129

Inchi
InChI=1S/C13H10ClNO2/c1-17-13(16)10-7-11(15-12(14)8-10)9-5-3-2-4-6-9/h2-8H,1H3
InChkey
XYBNNKQNJNRUQN-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=CC(=NC(=C1)Cl)C2=CC=CC=C2
Computational chemical data
  • Molecular Weight:247.678g/molg/mol
  • Molecular Formula:C13H10ClNO2
  • Compound Is Canonicalized:True
  • Exact Mass:247.04
  • Monoisotopic Mass:247.04
  • Complexity:266
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:39.2A^2
  • Heavy Atom Count:17
  • 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: AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIAAAAADAqBniIyiJIIFACo AyTyTACCgCAlByAImCEwbtgIJvLBt5mEMQhkwAHI6Ye8yPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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