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
-3.1427 -0.6497 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -1.1184 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 -0.2665 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7745 1.0996 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 1.8715 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 1.2749 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -0.1025 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -0.8529 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -0.7245 0.2647 N 0 0 0 0 0 4 0 0 0 0 0 0
2.9805 -1.9513 0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 0.0219 0.2435 O 0 0 0 0 0 1 0 0 0 0 0 0
-3.2964 0.4017 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 -1.2452 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -2.1823 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 1.5887 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 2.9399 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 1.8416 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 -1.9466 0.2681 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