3-Quinolinecarboxaldehyde,1,2-dihydro-4-hydroxy-2-oxo- 529-89-5

Details:

Identification and Related Records
【Name】
3-Quinolinecarboxaldehyde,1,2-dihydro-4-hydroxy-2-oxo-
【Iupac name】
(3Z)-3-(hydroxymethylidene)-1H-quinoline-2,4-dione
【CAS Registry number】
529-89-5
【Synonyms】
2,4-Dihydroxy-3-formylquinoline
2,4-Dihydroxy-3-quinolinecarboxaldehyde
3-Formyl-2,4-dihydroxyquinoline
NSC16027
Nordictamnal
【Molecular Formula】
C10H7 N O3 (Products with the same molecular formula)
【Molecular Weight】
189.1675
【Inchi】
InChI=1/C10H7NO3/c12-5-7-9(13)6-3-1-2-4-8(6)11-10(7)14/h1-5,12H,(H,11,14)/b7-5-
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)C(=CO)C(=O)N2
【Isomers smiles】
C1=CC=C2C(=C1)C(=O)/C(=C/O)/C(=O)N2
【MOL File】
529-89-5.mol
Chemical and Physical Properties
【Density】
1.531g/cm3
【Boiling Point】
433.1°Cat760mmHg
【Refractive Index】
1.74
【Flash Point】
215.7°C
【Computed Properties】
Molecular Weight:189.16748 [g/mol]
Molecular Formula:C10H7NO3
XLogP3-AA:1.3
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:21
Exact Mass:189.042593
MonoIsotopic Mass:189.042593
Topological Polar Surface Area:66.4
Heavy Atom Count:14
Formal Charge:0
Complexity:309
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0.2
Conformer Sampling RMSD:0.4
CID Conformer Count:1