4-Carboxylic-isatoic anhydride

C9H5NO5CAS 77423-14-4207.14 g/mol

Open in Covalent MOL file
OOHNHOOO
Carboxylic acid

Properties

Molecular formula
C9H5NO5
Molar mass
207.14 g/mol
Exact mass
207.0168 Da
logP
0.18Crippen estimate
Polar surface area
100.4 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
77423-14-4
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=O)OC2=O
InChIKey
LSXSNVAJTUIEHR-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO5/c11-7(12)4-1-2-5-6(3-4)10-9(14)15-8(5)13/h1-3H,(H,10,14)(H,11,12)

Weigh it out

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

Work with 4-Carboxylic-isatoic anhydride

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

4-Chloroisatoic anhydride40928-13-055 % similar 4-Nitro-isatoic anhydride63480-10-449 % similar 5-Hydroxy isatoic anhydride195986-91-548 % similar 5-Bromoisatoic anhydride4692-98-248 % similar 2-Mercapto-5-benzimidazolecarboxylic acid58089-25-145 % similar 2-Methyl-1H-1,3-benzodiazole-5-carboxylic acid709-19-345 % similar 5-Aminoisatoic anhydride169037-24-544 % similar 5-Fluoroisatonic anhydride321-69-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Nitrobenzofuran-2-carboxylic acid10242-12-3 4-Hydroxy-3-nitrocoumarin20261-31-8

Elsewhere

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