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Home > Nitro Compounds > 88072-88-2
88072-88-2 | 1,5-Hexanedione, 2-nitro-1-phenyl-
CAS No: 88072-88-2 Catalog No: AG004HQA MDL No:
Product Description
Catalog Number:
AG004HQA
Chemical Name:
1,5-Hexanedione, 2-nitro-1-phenyl-
CAS Number:
88072-88-2
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
2-nitro-1-phenylhexane-1,5-dione
InChI:
InChI=1S/C12H13NO4/c1-9(14)7-8-11(13(16)17)12(15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChI Key:
HCXWSULTOMZVPF-UHFFFAOYSA-N
SMILES:
O=C(C([N+](=O)[O-])CCC(=O)C)c1ccccc1
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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