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7251-26-5 | Benzonitrile,2,6-dimethyl-3-nitro-
CAS No: 7251-26-5 Catalog No: AG005SKZ MDL No:
Product Description
Catalog Number:
AG005SKZ
Chemical Name:
Benzonitrile,2,6-dimethyl-3-nitro-
CAS Number:
7251-26-5
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
IUPAC Name:
2,6-dimethyl-3-nitrobenzonitrile
InChI:
InChI=1S/C9H8N2O2/c1-6-3-4-9(11(12)13)7(2)8(6)5-10/h3-4H,1-2H3
InChI Key:
KYUUFJVTIQMYLH-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)ccc(c1C)[N+](=O)[O-]
NSC Number:
44281
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
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