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821776-77-6 | Benzonitrile, 4-(dipropylamino)-2-nitro-
CAS No: 821776-77-6 Catalog No: AG005ITR MDL No:
Product Description
Catalog Number:
AG005ITR
Chemical Name:
Benzonitrile, 4-(dipropylamino)-2-nitro-
CAS Number:
821776-77-6
Molecular Formula:
C13H17N3O2
Molecular Weight:
247.2930
IUPAC Name:
4-(dipropylamino)-2-nitrobenzonitrile
InChI:
InChI=1S/C13H17N3O2/c1-3-7-15(8-4-2)12-6-5-11(10-14)13(9-12)16(17)18/h5-6,9H,3-4,7-8H2,1-2H3
InChI Key:
SRRWJAWCXZKTEA-UHFFFAOYSA-N
SMILES:
CCCN(c1ccc(c(c1)[N+](=O)[O-])C#N)CCC
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.132g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.298g/mol
Monoisotopic Mass:
247.132g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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