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Home > Nitro Compounds > 945299-91-2
945299-91-2 | 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
CAS No: 945299-91-2 Catalog No: AG00J94W MDL No:MFCD04949107
Product Description
Catalog Number:
AG00J94W
Chemical Name:
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
CAS Number:
945299-91-2
Molecular Formula:
C18H18N4O3
Molecular Weight:
338.3605
MDL Number:
MFCD04949107
IUPAC Name:
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
InChI:
InChI=1S/C18H18N4O3/c1-25-17-4-2-3-15(12-17)20-7-9-21(10-8-20)18-6-5-16(22(23)24)11-14(18)13-19/h2-6,11-12H,7-10H2,1H3
InChI Key:
XDVQRGHJMOYKGK-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.138g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.367g/mol
Monoisotopic Mass:
338.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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