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Home > Nitro Compounds > 77815-17-9
77815-17-9 | 2,4-Cyclohexadien-1-one, 5,6-dimethyl-6-nitro-
CAS No: 77815-17-9 Catalog No: AG005F29 MDL No:
Product Description
Catalog Number:
AG005F29
Chemical Name:
2,4-Cyclohexadien-1-one, 5,6-dimethyl-6-nitro-
CAS Number:
77815-17-9
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
5,6-dimethyl-6-nitrocyclohexa-2,4-dien-1-one
InChI:
InChI=1S/C8H9NO3/c1-6-4-3-5-7(10)8(6,2)9(11)12/h3-5H,1-2H3
InChI Key:
KQQMQTQYFDACPU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C1(C)C(=CC=CC1=O)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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