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Home > Nitro Compounds > 831231-65-3
831231-65-3 | 2,4(1H,3H)-Pyrimidinedione, 3-methyl-5-nitro-6-(4-pyridinyl)-
CAS No: 831231-65-3 Catalog No: AG004W0R MDL No:
Product Description
Catalog Number:
AG004W0R
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 3-methyl-5-nitro-6-(4-pyridinyl)-
CAS Number:
831231-65-3
Molecular Formula:
C10H8N4O4
Molecular Weight:
248.1949
IUPAC Name:
3-methyl-5-nitro-6-pyridin-4-yl-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C10H8N4O4/c1-13-9(15)8(14(17)18)7(12-10(13)16)6-2-4-11-5-3-6/h2-5H,1H3,(H,12,16)
InChI Key:
BKHHCKCXZPUMQF-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(c2ccncc2)c(c(=O)n1C)[N+](=O)[O-]
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.198g/mol
Monoisotopic Mass:
248.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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