3-Oxo-1-indancarboxylic acid

C₁₀H₈O₃CAS 29427-69-8176.17 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₈O₃
Molar mass: 176.17 g/mol
Exact mass: 176.0473 Da
Melting point: 84 °C
logP: 1.44Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

29427-69-8

SMILES

O=C1CC(C(=O)O)c2ccccc21

InChIKey

HXLJFMRZKCSTQD-UHFFFAOYSA-N

InChI

InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)

Weigh it out

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

Names and synonyms

8 names

1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
1-Indancarboxylic acid, 3-oxo-
2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
(±)-2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
(RS)-1-Carboxy-3-indanone
NSC 225078
3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid
3-Oxo-1,2-dihydroindene-1-carboxylic acid

Work with 3-Oxo-1-indancarboxylic 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

(±)-3-Phenyl-1-indanone16618-72-751 % similar D-Kynurenine13441-51-550 % similar L-Kynurenine2922-83-050 % similar Kynurenine343-65-750 % similar (+)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid23357-47-348 % similar (-)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid85977-52-248 % similar (+)-Phenylsuccinic acid4036-30-046 % similar Phenylsuccinic acid635-51-846 % similar

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

Same formula

Phenylsuccinic anhydride1131-15-3 2-Formylcinnamic acid130036-17-8 4-Hydroxy-6-methylcoumarin13252-83-0 3-(4-Formylphenyl)-2-propenoic acid23359-08-2 6-Hydroxy-4-methylcoumarin2373-31-1 Herniarin531-59-9 4-Oxo-4-phenyl-2-butenoic acid583-06-2 4-Methylumbelliferone90-33-5

Elsewhere

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