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
-3.1472 0.4772 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 -0.3223 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 0.0124 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 1.2070 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 1.5204 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 0.5998 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 -0.6171 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 -0.8951 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -1.6081 -0.7007 N 0 0 0 0 0 4 0 0 0 0 0 0
2.0403 -2.6847 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -1.3724 -0.6140 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.9490 1.4458 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 0.1664 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 -1.3048 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 1.9709 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 2.4939 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 0.7773 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 -1.8666 -0.7853 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