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Home > Nitro Compounds > 77815-16-8
77815-16-8 | 2,4-Cyclohexadien-1-one, 3,6-dimethyl-6-nitro-
CAS No: 77815-16-8 Catalog No: AG005RQE MDL No:
Product Description
Catalog Number:
AG005RQE
Chemical Name:
2,4-Cyclohexadien-1-one, 3,6-dimethyl-6-nitro-
CAS Number:
77815-16-8
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
3,6-dimethyl-6-nitrocyclohexa-2,4-dien-1-one
InChI:
InChI=1S/C8H9NO3/c1-6-3-4-8(2,9(11)12)7(10)5-6/h3-5H,1-2H3
InChI Key:
IFVNETJJNIFKPG-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C(C=C1)(C)[N+](=O)[O-]
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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