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Spectral Data
Additional Data
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Molecule
60003987
Chemical name(s)
methallylic phthalimide
Chemical formula
C
12
H
11
NO
2
Molecular weight
201.222
Number of double bond equivalents (DBEs)
8.0
Number of all rings, size of smallest set of smallest rings
3, 2
Canonical name(s)
O=C1c2ccccc2C(=O)N1CC(=C)C
(SMILES)
InChI=1S/C12H11NO2/c1-8(2)7-13... (truncated)
(INChI)
UYKVKZZKIUBBOK-UHFFFAOYSA-N (InChI Key)
InChI=1/C12NO2/c1-8(2)7-13-11(... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
Links from Unichem:
Mcule
;
Nikkaji
;
ZINC
;
EPA (Environmental Protection Agency) CompTox Dashboard
;
PubChem Compounds
;
PubChem ('Thomson Pharma' subset)
;
ACToR
;
SureChEMBL
;
eMolecules
;
ChEMBL
Molecule keywords
DOI
13C Spectrum
60001617 Rating: 7 (7: 7:
nmrshiftdb2 quality check: accept
(admin))
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Chloroform-D1 (CDCl3)
Field Strength [MHz]
100.0
Assignment Method
Unreported
Literature
Petra Köhling; Axel M. Schmidt; Peter Eilbracht: Tandem Hydroformylation/Fischer Indole Synthesis: A Novel and Convenient Approach to Indoles, in: Organic Letters , vol. 5/2003, pp. 3213 - 3216 (DOI:
10.1021/ol0350184
).
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