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821776-56-1 | Benzonitrile, 4-[(1-methylpropyl)propylamino]-2-nitro-
CAS No: 821776-56-1 Catalog No: AG0051BK MDL No:
Product Description
Catalog Number:
AG0051BK
Chemical Name:
Benzonitrile, 4-[(1-methylpropyl)propylamino]-2-nitro-
CAS Number:
821776-56-1
Molecular Formula:
C14H19N3O2
Molecular Weight:
261.3196
IUPAC Name:
4-[butan-2-yl(propyl)amino]-2-nitrobenzonitrile
InChI:
InChI=1S/C14H19N3O2/c1-4-8-16(11(3)5-2)13-7-6-12(10-15)14(9-13)17(18)19/h6-7,9,11H,4-5,8H2,1-3H3
InChI Key:
YPVIQRWDRCTFJB-UHFFFAOYSA-N
SMILES:
CCCN(c1ccc(c(c1)[N+](=O)[O-])C#N)C(CC)C
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.148g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.325g/mol
Monoisotopic Mass:
261.148g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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