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Propanamide,2-bromo-N-butyl-N-[1-(1,4-dihydro-4-oxo-2-quinazolinyl)ethyl]- structure
Propanamide,2-bromo-N-butyl-N-[1-(1,4-dihydro-4-oxo-2-quinazolinyl)ethyl]- structure

Propanamide,2-bromo-N-butyl-N-[1-(1,4-dihydro-4-oxo-2-quinazolinyl)ethyl]-

Iupac Name:6-bromo-3-iodo-2H-indazole
CAS No.:885521-88-0
Molecular Weight:322.931
1. Names and Identifiers
1.1 Name
Propanamide,2-bromo-N-butyl-N-[1-(1,4-dihydro-4-oxo-2-quinazolinyl)ethyl]-
1.2 CAS No.
885521-88-0
1.3 CID
24728212
1.4 Molecular Formula
C75H118N26O21S (isomer)
1.5 Inchi
InChI=1S/C7H4BrIN2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
1.6 InChkey
POXUFQBYDQCUFO-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=C(NN=C2C=C1Br)I
1.8 Isomers Smiles
C1=CC2=C(NN=C2C=C1Br)I
2. Properties
3.1 Refractive Index
1.804
3. Computational chemical data
  • Molecular Weight:322.931g/mol
  • Molecular Formula:C75H118N26O21S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:321.86026
  • Monoisotopic Mass:321.86026
  • Complexity:155
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:11
  • 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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