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114626-00-5 | Benzenamine, 2-[4-(3-nitrophenyl)-1,3-butadiyn-1-yl]-
CAS No: 114626-00-5 Catalog No: AG000EVD MDL No:
Product Description
Catalog Number:
AG000EVD
Chemical Name:
Benzenamine, 2-[4-(3-nitrophenyl)-1,3-butadiyn-1-yl]-
CAS Number:
114626-00-5
Molecular Formula:
C16H10N2O2
Molecular Weight:
262.2628
IUPAC Name:
2-[4-(3-nitrophenyl)buta-1,3-diynyl]aniline
InChI:
InChI=1S/C16H10N2O2/c17-16-11-4-3-9-14(16)8-2-1-6-13-7-5-10-15(12-13)18(19)20/h3-5,7,9-12H,17H2
InChI Key:
NCRGBXFGUDJNJE-UHFFFAOYSA-N
SMILES:
Nc1ccccc1C#CC#Cc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.268g/mol
Monoisotopic Mass:
262.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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