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Home > Nitro Compounds > 189952-21-4
189952-21-4 | 2,4-Pentanedione, 3-[(1R)-2-nitro-1-phenylethyl]-
CAS No: 189952-21-4 Catalog No: AG002E6K MDL No:
Product Description
Catalog Number:
AG002E6K
Chemical Name:
2,4-Pentanedione, 3-[(1R)-2-nitro-1-phenylethyl]-
CAS Number:
189952-21-4
Molecular Formula:
C13H15NO4
Molecular Weight:
249.2625
IUPAC Name:
3-[(1R)-2-nitro-1-phenylethyl]pentane-2,4-dione
InChI:
InChI=1S/C13H15NO4/c1-9(15)13(10(2)16)12(8-14(17)18)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-/m0/s1
InChI Key:
OPKHMCBLQAHSEN-LBPRGKRZSA-N
SMILES:
[O-][N+](=O)C[C@H](C(C(=O)C)C(=O)C)c1ccccc1
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
249.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.266g/mol
Monoisotopic Mass:
249.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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