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Home > Nitro Compounds > 84025-85-4
84025-85-4 | Cyclohexanone, 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-, (2S)-
CAS No: 84025-85-4 Catalog No: AG0051R5 MDL No:
Product Description
Catalog Number:
AG0051R5
Chemical Name:
Cyclohexanone, 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-, (2S)-
CAS Number:
84025-85-4
Molecular Formula:
C15H17NO5
Molecular Weight:
291.2992
IUPAC Name:
(2S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]cyclohexan-1-one
InChI:
InChI=1S/C15H17NO5/c17-13-4-2-1-3-11(13)12(8-16(18)19)10-5-6-14-15(7-10)21-9-20-14/h5-7,11-12H,1-4,8-9H2/t11-,12-/m0/s1
InChI Key:
OJSFQMPLWDVTCD-RYUDHWBXSA-N
SMILES:
[O-][N+](=O)C[C@H]([C@@H]1CCCCC1=O)c1ccc2c(c1)OCO2
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
291.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.303g/mol
Monoisotopic Mass:
291.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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