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Home > Nitro Compounds > 116313-74-7
116313-74-7 | 3-Buten-2-one, 4-(3,4-dihydroxy-5-nitrophenyl)-3-methyl-
CAS No: 116313-74-7 Catalog No: AG000C5W MDL No:
Product Description
Catalog Number:
AG000C5W
Chemical Name:
3-Buten-2-one, 4-(3,4-dihydroxy-5-nitrophenyl)-3-methyl-
CAS Number:
116313-74-7
Molecular Formula:
C11H11NO5
Molecular Weight:
237.2087
IUPAC Name:
4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one
InChI:
InChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3
InChI Key:
KRPOYUUBZXFYOJ-UHFFFAOYSA-N
SMILES:
CC(=Cc1cc(O)c(c(c1)[N+](=O)[O-])O)C(=O)C
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
237.211g/mol
Monoisotopic Mass:
237.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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