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Home > Nitro Compounds > 13514-94-8
13514-94-8 | 2-nitro-5-(piperidin-1-yl)benzonitrile
CAS No: 13514-94-8 Catalog No: AG01DKFZ MDL No:MFCD25680259
Product Description
Catalog Number:
AG01DKFZ
Chemical Name:
2-nitro-5-(piperidin-1-yl)benzonitrile
CAS Number:
13514-94-8
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
MDL Number:
MFCD25680259
IUPAC Name:
2-nitro-5-piperidin-1-ylbenzonitrile
InChI:
InChI=1S/C12H13N3O2/c13-9-10-8-11(4-5-12(10)15(16)17)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChI Key:
VQHNRSWQEXMRKH-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1[N+](=O)[O-])N1CCCCC1
NSC Number:
263788
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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