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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

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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

Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data