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Home > Nitro Compounds > 1885-77-4
1885-77-4 | Benzonitrile, 3-methyl-2-nitro-
CAS No: 1885-77-4 Catalog No: AG002GXI MDL No:
Product Description
Catalog Number:
AG002GXI
Chemical Name:
Benzonitrile, 3-methyl-2-nitro-
CAS Number:
1885-77-4
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
IUPAC Name:
3-methyl-2-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-3-2-4-7(5-9)8(6)10(11)12/h2-4H,1H3
InChI Key:
MIDHYAOVUFWYPU-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1[N+](=O)[O-])C
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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