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
2.7450 1.0306 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 -0.0854 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.3223 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -1.5277 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 -1.8096 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -0.8313 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 0.3762 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.6194 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 1.3412 0.4300 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.0476 2.4240 0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 1.1057 0.2571 O 0 0 0 0 0 1 0 0 0 0 0 0
3.8115 1.1482 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 1.8631 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 -0.8542 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -2.2419 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 -2.7644 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -1.0536 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 1.5821 0.6771 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