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Home> Hot Product Listed 4   > 4-NITRO-BETA-OXO-BENZENEPROPANOIC ACID METHYL ESTER
135446-00-3 structure

4-NITRO-BETA-OXO-BENZENEPROPANOIC ACID METHYL ESTER

Iupac Name:3-phenyl-6-propyl-1H-[1,2,4]triazolo[3,4-f]purin-5-one
CAS No.:135446-00-3
Molecular Weight:294.318
Molecular Formula:C10H7F2NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C15H14N6O/c1-2-8-20-13-11(16-9-17-13)14-19-18-12(21(14)15(20)22)10-6-4-3-5-7-10/h3-7,9,19H,2,8H2,1H3
InChkey
LSGLSLTYLGUOOI-UHFFFAOYSA-N
Canonical Smiles
CCCN1C2=NC=NC2=C3NN=C(N3C1=O)C4=CC=CC=C4
Properties
Vapour
3.83E-08mmHg at 25°C
Refractive Index
1.775
Computational chemical data
  • Molecular Weight:294.318g/mol
  • Molecular Formula:C10H7F2NO2
  • Compound Is Canonicalized:True
  • Exact Mass:294.123
  • Monoisotopic Mass:294.123
  • Complexity:626
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:22
  • 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
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