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Home > Nitro Compounds > 78932-23-7
78932-23-7 | 2-[(4-nitrobenzyl)thio]pyrimidin-4-ol
CAS No: 78932-23-7 Catalog No: AG005OB6 MDL No:MFCD00830771
Product Description
Catalog Number:
AG005OB6
Chemical Name:
2-[(4-nitrobenzyl)thio]pyrimidin-4-ol
CAS Number:
78932-23-7
Molecular Formula:
C11H9N3O3S
Molecular Weight:
263.2725
MDL Number:
MFCD00830771
IUPAC Name:
2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
InChI:
InChI=1S/C11H9N3O3S/c15-10-5-6-12-11(13-10)18-7-8-1-3-9(4-2-8)14(16)17/h1-6H,7H2,(H,12,13,15)
InChI Key:
UNSOILCRMHBRPW-UHFFFAOYSA-N
SMILES:
Oc1ccnc(n1)SCc1ccc(cc1)[N+](=O)[O-]
NSC Number:
48374
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.271g/mol
Monoisotopic Mass:
263.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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