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
2.8221 -0.8071 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 0.3243 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 0.4234 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 1.6524 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 1.7634 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 0.6997 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -0.5077 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -0.6301 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 -1.6390 -0.4449 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4261 -1.5180 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -2.8321 -0.7606 O 0 0 0 0 0 1 0 0 0 0 0 0
2.3304 -1.7388 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -0.8048 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 1.1924 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 2.5199 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 2.7171 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.8044 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -1.6193 -0.4301 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