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89861-57-4 | 2H-Pyrrole, 3,4-dihydro-5-methyl-2-phenyl-, 1-oxide
CAS No: 89861-57-4 Catalog No: AG003WQS MDL No:
Product Description
Catalog Number:
AG003WQS
Chemical Name:
2H-Pyrrole, 3,4-dihydro-5-methyl-2-phenyl-, 1-oxide
CAS Number:
89861-57-4
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
IUPAC Name:
5-methyl-1-oxido-2-phenyl-3,4-dihydro-2H-pyrrol-1-ium
InChI:
InChI=1S/C11H13NO/c1-9-7-8-11(12(9)13)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChI Key:
DVOCJFAQHCSAEU-UHFFFAOYSA-N
SMILES:
CC1=[N+]([O-])C(CC1)c1ccccc1
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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