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
-2.6884 1.3005 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 0.1431 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.2248 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 -1.4960 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -1.8801 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 -1.0297 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 0.2255 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 0.5969 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 1.1141 0.3963 N 0 0 0 0 0 4 0 0 0 0 0 0
2.2674 2.2308 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 0.7834 0.2418 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.9481 2.0640 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 1.4895 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -0.5827 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4123 -2.1664 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -2.8555 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 -1.2993 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 1.5868 0.6294 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