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Home > Nitro Compounds > 122252-45-3
122252-45-3 | 2,4(1H,3H)-Pyrimidinedione, 5-nitro-1-(phenylmethyl)-
CAS No: 122252-45-3 Catalog No: AG0016ZY MDL No:MFCD15732233
Product Description
Catalog Number:
AG0016ZY
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-nitro-1-(phenylmethyl)-
CAS Number:
122252-45-3
Molecular Formula:
C11H9N3O4
Molecular Weight:
247.2069
MDL Number:
MFCD15732233
IUPAC Name:
1-benzyl-5-nitropyrimidine-2,4-dione
InChI:
InChI=1S/C11H9N3O4/c15-10-9(14(17)18)7-13(11(16)12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,15,16)
InChI Key:
SYZNKLGDSTZYEQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.059g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.21g/mol
Monoisotopic Mass:
247.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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