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889867-04-3 | Cyclohexanone, 2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-, (2S)-
CAS No: 889867-04-3 Catalog No: AG0045JW MDL No:
Product Description
Catalog Number:
AG0045JW
Chemical Name:
Cyclohexanone, 2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-, (2S)-
CAS Number:
889867-04-3
Molecular Formula:
C14H16ClNO3
Molecular Weight:
281.7347
IUPAC Name:
(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
InChI:
InChI=1S/C14H16ClNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m0/s1
InChI Key:
JLLKMXSFRAOQFZ-RYUDHWBXSA-N
SMILES:
[O-][N+](=O)C[C@@H](c1ccccc1Cl)[C@@H]1CCCCC1=O
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
281.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.736g/mol
Monoisotopic Mass:
281.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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