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
3.1990 -0.1025 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 0.4998 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 0.0554 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -1.0528 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 -1.4478 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 -0.7019 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 0.4149 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 0.7727 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 1.2039 0.6860 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.4930 2.1960 1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 0.8087 0.3444 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1525 -0.9828 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1959 0.2506 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 1.3952 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3767 -1.6624 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 -2.3289 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -0.9873 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 1.6690 1.1428 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