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Home > Nitro Compounds > 78243-61-5
78243-61-5 | 2-azepan-1-yl-5-nitrobenzonitrile
CAS No: 78243-61-5 Catalog No: AG00J94Y MDL No:MFCD07706807
Product Description
Catalog Number:
AG00J94Y
Chemical Name:
2-azepan-1-yl-5-nitrobenzonitrile
CAS Number:
78243-61-5
Molecular Formula:
C13H15N3O2
Molecular Weight:
245.2771
MDL Number:
MFCD07706807
IUPAC Name:
2-(azepan-1-yl)-5-nitrobenzonitrile
InChI:
InChI=1S/C13H15N3O2/c14-10-11-9-12(16(17)18)5-6-13(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChI Key:
YHAHHLXDJPCKMK-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1N1CCCCCC1)[N+](=O)[O-]
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.282g/mol
Monoisotopic Mass:
245.116g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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