3-Methyl-isatoic anhydride

C₉H₇NO₃CAS 66176-17-8177.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₇NO₃
Molar mass: 177.16 g/mol
Exact mass: 177.0426 Da
logP: 0.79Crippen estimate
Polar surface area: 63.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66176-17-8

SMILES

CC1=C2C(=CC=C1)C(=O)OC(=O)N2

InChIKey

CHKUQVBJPDLANA-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO3/c1-5-3-2-4-6-7(5)10-9(12)13-8(6)11/h2-4H,1H3,(H,10,12)

Weigh it out

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

Names and synonyms

1 names

8-Methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Work with 3-Methyl-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

6,8-Dimethyl-2H-3,1-benzoxazine-2,4(1H)-dione56934-87-361 % similar 4-Chloroisatoic anhydride40928-13-043 % similar 5-Aminoisatoic anhydride169037-24-540 % similar 5-Hydroxy isatoic anhydride195986-91-540 % similar 5-Fluoroisatonic anhydride321-69-740 % similar 5-Bromoisatoic anhydride4692-98-240 % similar 2-Methyl-4H-3,1-benzoxazin-4-one525-76-839 % similar 6,7-Dimethoxy-2H-3,1-benzoxazine-2,4(1H)-dione20197-92-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-3 5-Carboxyoxindole102359-00-2 N-Methylisatoic anhydride10328-92-4 5-Nitro-2-indanone116530-60-0 N-(Hydroxymethyl)phthalimide118-29-6 2-Nitrocinnamaldehyde1466-88-2 4-Nitrocinnamaldehyde1734-79-8 5-Hydroxyindole-2-carboxylic acid21598-06-1

Elsewhere

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