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72928-16-6 | Propanenitrile,3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methylphenyl](2-hydroxyethyl)amino]-
CAS No: 72928-16-6 Catalog No: AG005DWK MDL No:
Product Description
Catalog Number:
AG005DWK
Chemical Name:
Propanenitrile,3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methylphenyl](2-hydroxyethyl)amino]-
CAS Number:
72928-16-6
Molecular Formula:
C18H17Cl2N5O3
Molecular Weight:
422.2653
IUPAC Name:
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
InChI:
InChI=1S/C18H17Cl2N5O3/c1-12-9-13(24(7-8-26)6-2-5-21)3-4-17(12)22-23-18-15(19)10-14(25(27)28)11-16(18)20/h3-4,9-11,26H,2,6-8H2,1H3
InChI Key:
FTGDWORKLZCBFJ-UHFFFAOYSA-N
SMILES:
OCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCC#N
EC Number:
277-054-9
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.071g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
422.266g/mol
Monoisotopic Mass:
421.071g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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