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Home > Nitro Compounds > 274925-87-0
274925-87-0 | Ethanone, 1-(3,4-dihydroxy-5-nitrophenyl)-2-(2-methylphenyl)-
CAS No: 274925-87-0 Catalog No: AG002TXC MDL No:
Product Description
Catalog Number:
AG002TXC
Chemical Name:
Ethanone, 1-(3,4-dihydroxy-5-nitrophenyl)-2-(2-methylphenyl)-
CAS Number:
274925-87-0
Molecular Formula:
C15H13NO5
Molecular Weight:
287.2674
IUPAC Name:
1-(3,4-dihydroxy-5-nitrophenyl)-2-(2-methylphenyl)ethanone
InChI:
InChI=1S/C15H13NO5/c1-9-4-2-3-5-10(9)7-13(17)11-6-12(16(20)21)15(19)14(18)8-11/h2-6,8,18-19H,7H2,1H3
InChI Key:
SHBWCSBKIWHLPK-UHFFFAOYSA-N
SMILES:
O=C(c1cc(O)c(c(c1)[N+](=O)[O-])O)Cc1ccccc1C
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.079g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
287.271g/mol
Monoisotopic Mass:
287.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Synthesis of 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenyl-ethanone and derivatives as potent and long-acting peripheral inhibitors of catechol-O-methyltransferase. | Journal of medicinal chemistry 20020131 |
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