N-Benzylisatoic anhydride

C15H11NO3CAS 35710-05-5253.26 g/mol

Open in Covalent MOL file
NOOO

Properties

Molecular formula
C15H11NO3
Molar mass
253.26 g/mol
Exact mass
253.0739 Da
logP
2.00Crippen estimate
Polar surface area
52.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

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
35710-05-5
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)OC2=O
InChIKey
XZNZVRHSHRYPDL-UHFFFAOYSA-N
InChI
InChI=1S/C15H11NO3/c17-14-12-8-4-5-9-13(12)16(15(18)19-14)10-11-6-2-1-3-7-11/h1-9H,10H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.00 (dd, J = 7.7, 1.6 Hz, 1H), 7.58 (m, J = 7.7, 1.6 Hz, 1H), 7.50 (m, J = 7.7, 1.6 Hz, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.18 (td, J = 7.7, 1.6 Hz, 1H), 4.37 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.8, 156.3, 143.2, 139.2, 133.0, 129.7, 128.4, 127.0, 126.6, 123.9, 122.0, 120.2, 44.8.
[M + H]+
[M + H]+ Calcd for C15H12NO3 254.0812
[M + Na]+
[M + Na]+ Calcd for C15H11NNaO3 276.0631
[M − H]−
[M − H]− Calcd for C15H10NO3 252.0666
Elemental analysis
Anal. Calcd for C15H11NO3: C, 71.14; H, 4.38; N, 5.53.

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Work with N-Benzylisatoic 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

N-Methylisatoic anhydride10328-92-454 % similar 1-Benzyl-1H-indazol-3-ol2215-63-643 % similar Diphenic anhydride6050-13-141 % similar 2-Amino-1-benzylbenzimidazole43182-10-140 % similar 1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-438 % similar 1-Benzyl-1H-indole-3-carbaldehyde10511-51-038 % similar 3-Methylbenzo[d]oxazol-2(3H)-one21892-80-837 % similar N-(1-Benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine931398-72-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrochalcone1222-98-6 N-(Carboxymethyl)acridone38609-97-1 2-Nitrochalcone7473-93-0

Elsewhere

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