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
3.1013 -0.2163 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 0.5269 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 0.0568 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -1.2969 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -1.7306 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 -0.8187 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.5475 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 0.9457 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 1.4715 -0.6763 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.7666 1.1272 -0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 2.8087 -0.6256 O 0 0 0 0 0 1 0 0 0 0 0 0
4.0610 0.2290 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 -1.2736 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 1.6206 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -2.0500 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 -2.7991 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -1.1707 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 2.0220 -0.0629 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