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
-3.1318 -0.4979 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -1.0116 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -0.1922 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 1.1714 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 1.8752 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 1.2120 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -0.1804 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.8582 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -0.8714 -0.1483 N 0 0 0 0 0 4 0 0 0 0 0 0
2.8889 -2.1087 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -0.2116 -0.1862 O 0 0 0 0 0 1 0 0 0 0 0 0
-3.3010 0.5523 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -1.1748 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -2.1100 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 1.6828 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 2.9534 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 1.7199 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 -1.9500 -0.0674 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