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Home > Nitro Compounds > 100669-99-6
100669-99-6 | Pentanedioic acid, 1-(4-nitrophenyl) ester
CAS No: 100669-99-6 Catalog No: AG0002LB MDL No:
Product Description
Catalog Number:
AG0002LB
Chemical Name:
Pentanedioic acid, 1-(4-nitrophenyl) ester
CAS Number:
100669-99-6
Molecular Formula:
C11H10NO6-
Molecular Weight:
252.2002
IUPAC Name:
5-(4-nitrophenoxy)-5-oxopentanoate
InChI:
InChI=1S/C11H11NO6/c13-10(14)2-1-3-11(15)18-9-6-4-8(5-7-9)12(16)17/h4-7H,1-3H2,(H,13,14)/p-1
InChI Key:
JTLCRRDOFPNDBC-UHFFFAOYSA-M
SMILES:
[O-]C(=O)CCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.051g/mol
Formal Charge:
-1
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.202g/mol
Monoisotopic Mass:
252.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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