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Home > Nitro Compounds > 1885-76-3
1885-76-3 | Benzonitrile, 2-methyl-6-nitro-
CAS No: 1885-76-3 Catalog No: AG002GXJ MDL No:MFCD00007266
Product Description
Catalog Number:
AG002GXJ
Chemical Name:
Benzonitrile, 2-methyl-6-nitro-
CAS Number:
1885-76-3
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD00007266
IUPAC Name:
2-methyl-6-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
InChI Key:
BOTPDHNZLRJZOO-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)cccc1[N+](=O)[O-]
EC Number:
217-553-0
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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