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Home > Nitro Compounds > 80594-90-7
80594-90-7 | Cyclohexanone, 2-methyl-6-nitro-, cis-
CAS No: 80594-90-7 Catalog No: AG0058YE MDL No:
Product Description
Catalog Number:
AG0058YE
Chemical Name:
Cyclohexanone, 2-methyl-6-nitro-, cis-
CAS Number:
80594-90-7
Molecular Formula:
C7H11NO3
Molecular Weight:
157.1671
IUPAC Name:
(2S,6R)-2-methyl-6-nitrocyclohexan-1-one
InChI:
InChI=1S/C7H11NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChI Key:
HYCOIAFXVYRZBA-NTSWFWBYSA-N
SMILES:
[O-][N+](=O)[C@@H]1CCC[C@@H](C1=O)C
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
157.074g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.169g/mol
Monoisotopic Mass:
157.074g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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