Monomers
3-Nitrostyrene
Identifiers
IUPAC name
1-ethenyl-3-nitrobenzene
InchI
InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
InchI Key
SYZVQXIUVGKCBJ-UHFFFAOYSA-N
SMILES
C=Cc1cccc(c1)[N+](=O)[O-]
Canonical SMILES
C=CC1=CC(=CC=C1)[N+](=O)[O-]
Isomeric SMILES
C=CC1=CC(=CC=C1)[N+](=O)[O-]
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H7NO2
Heavy Atom Count
11
Molecular Weight
149.149
Exact Molecular Weight
149.0477
Valence Electrons
56
Radical Electrons
0
tPSA
43.14
MolLogP
2.2378
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.7093 -1.2201 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 0.0129 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 0.3087 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 1.6220 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9263 1.9936 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.0053 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 -0.3067 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -0.6523 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -1.3438 0.4937 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5927 -1.0862 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 -2.6546 0.5945 O 0 0 0 0 0 1 0 0 0 0 0 0
3.7934 -1.4097 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -2.0762 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 0.7930 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 2.3759 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 3.0453 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 1.2828 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 -1.6896 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
9 11 1 0
8 3 1 0
1 12 1 0
1 13 1 0
2 14 1 0
4 15 1 0
5 16 1 0
6 17 1 0
8 18 1 0
M CHG 2 9 1 11 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers