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Home > Nitro Compounds > 88421-71-0
88421-71-0 | 1,3-Benzenedipropanenitrile, 4,6-dihydroxy-5-nitro-
CAS No: 88421-71-0 Catalog No: AG004EW4 MDL No:
Product Description
Catalog Number:
AG004EW4
Chemical Name:
1,3-Benzenedipropanenitrile, 4,6-dihydroxy-5-nitro-
CAS Number:
88421-71-0
Molecular Formula:
C12H11N3O4
Molecular Weight:
261.2334
IUPAC Name:
3-[5-(2-cyanoethyl)-2,4-dihydroxy-3-nitrophenyl]propanenitrile
InChI:
InChI=1S/C12H11N3O4/c13-5-1-3-8-7-9(4-2-6-14)12(17)10(11(8)16)15(18)19/h7,16-17H,1-4H2
InChI Key:
XPIAHIJCVSTSMK-UHFFFAOYSA-N
SMILES:
N#CCCc1cc(CCC#N)c(c(c1O)[N+](=O)[O-])O
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.075g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.237g/mol
Monoisotopic Mass:
261.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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