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16434-87-0 | Benzeneacetonitrile, α-[(3,5-dibromo-2-hydroxyphenyl)methylene]-4-nitro-
CAS No: 16434-87-0 Catalog No: AG001UTV MDL No:
Product Description
Catalog Number:
AG001UTV
Chemical Name:
Benzeneacetonitrile, α-[(3,5-dibromo-2-hydroxyphenyl)methylene]-4-nitro-
CAS Number:
16434-87-0
Molecular Formula:
C15H8Br2N2O3
Molecular Weight:
424.0436
IUPAC Name:
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
InChI:
InChI=1S/C15H8Br2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,20H/b11-5+
InChI Key:
ZPUVRYBJVOJBOQ-VZUCSPMQSA-N
SMILES:
N#CC(=Cc1cc(Br)cc(c1O)Br)c1ccc(cc1)[N+](=O)[O-]
NSC Number:
176318
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
423.888g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
424.048g/mol
Monoisotopic Mass:
421.89g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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