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
3.1623 -0.1887 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.8142 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -0.1577 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 1.2023 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 1.7844 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 1.0503 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -0.3143 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.9261 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -1.0894 0.4299 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.9010 -0.5510 0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 -2.4332 0.6419 O 0 0 0 0 0 1 0 0 0 0 0 0
4.0888 -0.7846 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 0.8650 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 -1.8854 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 1.8424 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 2.8678 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 1.5276 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -1.9953 0.4150 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