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Home > Nitro Compounds > 804531-67-7
804531-67-7 | Cyclohexanone, 3-[(1S)-1-nitroethyl]-, (3R)-
CAS No: 804531-67-7 Catalog No: AG00531F MDL No:
Product Description
Catalog Number:
AG00531F
Chemical Name:
Cyclohexanone, 3-[(1S)-1-nitroethyl]-, (3R)-
CAS Number:
804531-67-7
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
IUPAC Name:
(3R)-3-[(1S)-1-nitroethyl]cyclohexan-1-one
InChI:
InChI=1S/C8H13NO3/c1-6(9(11)12)7-3-2-4-8(10)5-7/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChI Key:
UNJFNXOQUDPIMG-NKWVEPMBSA-N
SMILES:
O=C1CCC[C@H](C1)[C@@H]([N+](=O)[O-])C
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
171.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.196g/mol
Monoisotopic Mass:
171.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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