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
3.1260 0.4867 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 1.0229 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7280 0.2227 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -1.1429 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 -1.8604 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -1.2011 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 0.1742 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 0.8756 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 0.8236 -0.1268 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.9706 0.1472 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 2.1903 -0.1210 O 0 0 0 0 0 1 0 0 0 0 0 0
3.3617 -0.5597 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 1.1338 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 2.1127 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -1.6949 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -2.9408 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 -1.7398 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 1.9499 0.1643 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