1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid

C₁₀H₇NO₃CAS 13721-01-2189.17 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₇NO₃
Molar mass: 189.17 g/mol
Exact mass: 189.0426 Da
Melting point: 269–270 °C
logP: 1.23Crippen estimate
Polar surface area: 70.2 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13721-01-2

SMILES

O=C(O)c1c[nH]c2ccccc2c1=O

InChIKey

ILNJBIQQAIIMEY-UHFFFAOYSA-N

InChI

InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-
4-Quinolone-3-carboxylic acid
4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

Work with 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Indole-3-carboxylic acid771-50-676 % similar 6-Bromo-4-hydroxyquinoline-3-carboxylic acid98948-95-965 % similar 1,4-Dihydro-6-fluoro-4-oxoquinoline-3-carboxylic acid343-10-263 % similar 6-Chloro-4-hydroxyquinoline-3-carboxylic acid35973-14-963 % similar 7-Chloro-4-hydroxyquinoline-3-carboxylic acid86-47-563 % similar 4-Hydroxy-6-methoxyquinoline-3-carboxylic acid28027-16-960 % similar 4-Hydroxy-6-(trifluoromethyl)-3-quinolinecarboxylic acid49713-47-559 % similar 4-Hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid574-92-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Dihydro-4-oxoquinoline-2-carboxylic acid13593-94-7 5-Phenylisoxazole-3-carboxylic acid14441-90-8 3-Phenyl-5-isoxazolecarboxylic acid14442-12-7 Indole-3-glyoxylic acid1477-49-2 8-Hydroxyquinoline-2-carboxylic acid1571-30-8 2-Hydroxycinchoninic acid15733-89-8 N-Acetylphthalimide1971-49-9 8-Hydroxyquinoline-7-carboxylic acid19829-79-9

Elsewhere

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