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Home > Nitro Compounds > 101552-39-0
101552-39-0 | Benzonitrile, 3,5-dimethyl-4-nitro-
CAS No: 101552-39-0 Catalog No: AG0004RW MDL No:
Product Description
Catalog Number:
AG0004RW
Chemical Name:
Benzonitrile, 3,5-dimethyl-4-nitro-
CAS Number:
101552-39-0
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
IUPAC Name:
3,5-dimethyl-4-nitrobenzonitrile
InChI:
InChI=1S/C9H8N2O2/c1-6-3-8(5-10)4-7(2)9(6)11(12)13/h3-4H,1-2H3
InChI Key:
RBWATJGAPBYSQF-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)c(c(c1)C)[N+](=O)[O-]
Properties
Complexity:
238
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
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