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Home > Nitro Compounds > 819871-53-9
819871-53-9 | Benzene, 1-ethynyl-2-(2-methyl-1-propenyl)-4-nitro-
CAS No: 819871-53-9 Catalog No: AG005ETB MDL No:
Product Description
Catalog Number:
AG005ETB
Chemical Name:
Benzene, 1-ethynyl-2-(2-methyl-1-propenyl)-4-nitro-
CAS Number:
819871-53-9
Molecular Formula:
C12H11NO2
Molecular Weight:
201.2212
IUPAC Name:
1-ethynyl-2-(2-methylprop-1-enyl)-4-nitrobenzene
InChI:
InChI=1S/C12H11NO2/c1-4-10-5-6-12(13(14)15)8-11(10)7-9(2)3/h1,5-8H,2-3H3
InChI Key:
OMXOWBYZXOWRTL-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(cc1C=C(C)C)[N+](=O)[O-]
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.225g/mol
Monoisotopic Mass:
201.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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