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116509-22-9 | 2H-Pyrrole, 3,4-dihydro-2,2,5-trimethyl-4-phenyl-, 1-oxide
CAS No: 116509-22-9 Catalog No: AG000COC MDL No:
Product Description
Catalog Number:
AG000COC
Chemical Name:
2H-Pyrrole, 3,4-dihydro-2,2,5-trimethyl-4-phenyl-, 1-oxide
CAS Number:
116509-22-9
Molecular Formula:
C13H17NO
Molecular Weight:
203.2802
IUPAC Name:
2,2,5-trimethyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium
InChI:
InChI=1S/C13H17NO/c1-10-12(9-13(2,3)14(10)15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChI Key:
MPKGSYXEYGJNDS-UHFFFAOYSA-N
SMILES:
CC1=[N+]([O-])C(CC1c1ccccc1)(C)C
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.285g/mol
Monoisotopic Mass:
203.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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