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Home > Nitro Compounds > 88626-94-2
88626-94-2 | 2,4-Pentanedione, 3-(5-nitro-2-pyrimidinyl)-
CAS No: 88626-94-2 Catalog No: AG004BS8 MDL No:
Product Description
Catalog Number:
AG004BS8
Chemical Name:
2,4-Pentanedione, 3-(5-nitro-2-pyrimidinyl)-
CAS Number:
88626-94-2
Molecular Formula:
C9H9N3O4
Molecular Weight:
223.1855
IUPAC Name:
3-(5-nitropyrimidin-2-yl)pentane-2,4-dione
InChI:
InChI=1S/C9H9N3O4/c1-5(13)8(6(2)14)9-10-3-7(4-11-9)12(15)16/h3-4,8H,1-2H3
InChI Key:
RVTFNCYBVWEPIV-UHFFFAOYSA-N
SMILES:
CC(=O)C(c1ncc(cn1)[N+](=O)[O-])C(=O)C
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.059g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.188g/mol
Monoisotopic Mass:
223.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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