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
2.7529 1.2339 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 0.0285 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -0.2858 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.5685 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -1.9421 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 -0.9941 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 0.3067 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 0.6515 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 1.3073 -0.6698 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.9930 2.4665 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 0.9680 -0.8367 O 0 0 0 0 0 1 0 0 0 0 0 0
3.8084 1.3997 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 2.1014 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -0.7795 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -2.3559 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -2.9659 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 -1.2563 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 1.6847 -0.2788 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