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
-2.8896 0.8134 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -0.2936 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -0.4130 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -1.6155 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 -1.7375 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -0.7024 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 0.5023 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 0.6246 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 1.5987 0.4002 N 0 0 0 0 0 4 0 0 0 0 0 0
1.8017 2.7017 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 1.4497 0.3439 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.3971 1.7319 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 0.8533 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 -1.1466 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -2.4512 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -2.6914 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -0.7990 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 1.5749 0.4096 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