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Home > Nitro Compounds > 57341-99-8
57341-99-8 | 1-(3,3-dimethylbut-1-yn-1-yl)-4-nitrobenzene
CAS No: 57341-99-8 Catalog No: AG01DJ7Y MDL No:MFCD28366167
Product Description
Catalog Number:
AG01DJ7Y
Chemical Name:
1-(3,3-dimethylbut-1-yn-1-yl)-4-nitrobenzene
CAS Number:
57341-99-8
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
MDL Number:
MFCD28366167
IUPAC Name:
1-(3,3-dimethylbut-1-ynyl)-4-nitrobenzene
InChI:
InChI=1S/C12H13NO2/c1-12(2,3)9-8-10-4-6-11(7-5-10)13(14)15/h4-7H,1-3H3
InChI Key:
SFMJMEIBGMFOJK-UHFFFAOYSA-N
SMILES:
CC(C#Cc1ccc(cc1)[N+](=O)[O-])(C)C
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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