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3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy- structure
3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy- structure

3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy-

Iupac Name:7-chloro-4-oxo-1H-cinnoline-3-carboxylic acid
CAS No.:187231-22-7
Molecular Weight:224.6
1. Names and Identifiers
1.1 Name
3-Cinnolinecarboxylic acid, 7-chloro-4-hydroxy-
1.2 Synonyms

7-Chloro-4-hydroxy-cinnoline-3-carboxylic acid 7-Chloro-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid ZINC39170227

1.3 CAS No.
187231-22-7
1.4 CID
10680695
1.5 Molecular Formula
C9H5ClN2O3 (isomer)
1.6 Inchi
InChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-12-7(8(5)13)9(14)15/h1-3H,(H,11,13)(H,14,15)
1.7 InChkey
IOHNOHSBQYKQFG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=C1Cl)NN=C(C2=O)C(=O)O
1.9 Isomers Smiles
C1=CC2=C(C=C1Cl)NN=C(C2=O)C(=O)O
2. Computational chemical data
  • Molecular Weight:224.6g/mol
  • Molecular Formula:C9H5ClN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:223.9988697
  • Monoisotopic Mass:223.9988697
  • Complexity:342
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:78.8
  • Heavy Atom Count:15
  • 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