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
-3.1925 -0.3955 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 -0.8151 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -0.1879 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 0.9316 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 1.5091 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 0.9752 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -0.1555 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.7071 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -0.7122 0.6661 N 0 0 0 0 0 4 0 0 0 0 0 0
2.8296 -1.7300 1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 -0.1716 0.3522 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.1135 -0.9184 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 0.4647 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -1.7075 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 1.4095 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 2.4092 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 1.4057 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 -1.6041 1.1573 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