Home Nitriles Benzonitrile, 4,5-dimethyl-2-nitro-

Benzonitrile, 4,5-dimethyl-2-nitro-

CAS No.:
15089-77-7
Catalog Number:
AG001MXU
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
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Product Description
Catalog Number:
AG001MXU
Chemical Name:
Benzonitrile, 4,5-dimethyl-2-nitro-
CAS Number:
15089-77-7
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD09999861
IUPAC Name:
4,5-dimethyl-2-nitrobenzonitrile
InChI:
InChI=1S/C9H8N2O2/c1-6-3-8(5-10)9(11(12)13)4-7(6)2/h3-4H,1-2H3
InChI Key:
KMXMOTHNWNJKBR-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)c(cc1[N+](=O)[O-])C
Properties
Complexity:
250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Properties