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Home > Nitro Compounds > 860732-07-6
860732-07-6 | 5-nitro-2-(4-toluidino)benzonitrile
CAS No: 860732-07-6 Catalog No: AG00J728 MDL No:MFCD04517102
Product Description
Catalog Number:
AG00J728
Chemical Name:
5-nitro-2-(4-toluidino)benzonitrile
CAS Number:
860732-07-6
Molecular Formula:
C14H11N3O2
Molecular Weight:
253.2560
MDL Number:
MFCD04517102
IUPAC Name:
2-(4-methylanilino)-5-nitrobenzonitrile
InChI:
InChI=1S/C14H11N3O2/c1-10-2-4-12(5-3-10)16-14-7-6-13(17(18)19)8-11(14)9-15/h2-8,16H,1H3
InChI Key:
SEJCWGOGLGXBLJ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1Nc1ccc(cc1)C)[N+](=O)[O-]
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.261g/mol
Monoisotopic Mass:
253.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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