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2950-87-0 | 1(2H)-Pyrimidinebutanoic acid, 3,4-dihydro-5-nitro-2,4-dioxo-
CAS No: 2950-87-0 Catalog No: AG002YKU MDL No:
Product Description
Catalog Number:
AG002YKU
Chemical Name:
1(2H)-Pyrimidinebutanoic acid, 3,4-dihydro-5-nitro-2,4-dioxo-
CAS Number:
2950-87-0
Molecular Formula:
C8H9N3O6
Molecular Weight:
243.1736
IUPAC Name:
4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoic acid
InChI:
InChI=1S/C8H9N3O6/c12-6(13)2-1-3-10-4-5(11(16)17)7(14)9-8(10)15/h4H,1-3H2,(H,12,13)(H,9,14,15)
InChI Key:
KXRCABICGHVSOE-UHFFFAOYSA-N
SMILES:
OC(=O)CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
NSC Number:
75111
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.049g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
243.175g/mol
Monoisotopic Mass:
243.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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