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Home > Nitro Compounds > 122648-74-2
122648-74-2 | 1-Piperazinepropanenitrile, 4-(4-nitrophenyl)-β-oxo-
CAS No: 122648-74-2 Catalog No: AG0017L1 MDL No:MFCD02251280
Product Description
Catalog Number:
AG0017L1
Chemical Name:
1-Piperazinepropanenitrile, 4-(4-nitrophenyl)-β-oxo-
CAS Number:
122648-74-2
Molecular Formula:
C13H14N4O3
Molecular Weight:
274.2753
MDL Number:
MFCD02251280
IUPAC Name:
3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropanenitrile
InChI:
InChI=1S/C13H14N4O3/c14-6-5-13(18)16-9-7-15(8-10-16)11-1-3-12(4-2-11)17(19)20/h1-4H,5,7-10H2
InChI Key:
KUMCXTMKBWPBOF-UHFFFAOYSA-N
SMILES:
N#CCC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.107g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.28g/mol
Monoisotopic Mass:
274.107g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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