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
2.8547 -0.9324 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 0.0869 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 0.3181 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 1.4436 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 1.6541 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 0.7706 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -0.3648 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -0.5583 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -1.2848 1.0508 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.8083 -2.2859 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 -1.0681 1.0824 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9235 -1.0620 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 -1.6958 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 0.8158 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 2.1485 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 2.5426 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 0.9341 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -1.4620 0.8434 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