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
2.7592 1.2242 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 0.0241 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 -0.3063 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -1.6036 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 -1.9540 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8208 -0.9883 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 0.3297 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 0.6546 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 1.3078 -0.6618 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.0304 2.4928 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 1.0113 -0.8464 O 0 0 0 0 0 1 0 0 0 0 0 0
2.1530 2.0716 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 1.4161 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -0.7804 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -2.3719 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -2.9863 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 -1.2402 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 1.6989 -0.2695 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