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Home > Nitro Compounds > 112601-98-6
112601-98-6 | Pyrrolidine, 1-[3-(4-nitrophenyl)-1-oxo-2-propenyl]-, (E)-
CAS No: 112601-98-6 Catalog No: AG00HCEI MDL No:MFCD00439078
Product Description
Catalog Number:
AG00HCEI
Chemical Name:
Pyrrolidine, 1-[3-(4-nitrophenyl)-1-oxo-2-propenyl]-, (E)-
CAS Number:
112601-98-6
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
MDL Number:
MFCD00439078
IUPAC Name:
(E)-3-(4-nitrophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
InChI:
InChI=1S/C13H14N2O3/c16-13(14-9-1-2-10-14)8-5-11-3-6-12(7-4-11)15(17)18/h3-8H,1-2,9-10H2/b8-5+
InChI Key:
DXRDBEPLCGUYCF-VMPITWQZSA-N
SMILES:
O=C(N1CCCC1)/C=C/c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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