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
-3.1806 0.2715 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 -0.4868 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -0.0342 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 1.2646 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 1.6385 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 0.7576 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 -0.5430 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -0.9176 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -1.4544 -0.6715 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7846 -1.1745 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -2.7492 -0.9497 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.1736 -0.1273 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 1.3150 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 -1.5467 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 1.9868 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 2.6559 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 1.0874 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -1.9437 -0.4972 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