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
-2.9604 0.5313 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 -0.5361 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.5035 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -1.6600 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -1.7017 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -0.5151 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 0.6595 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 0.6305 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 1.8861 -0.3754 N 0 0 0 0 0 4 0 0 0 0 0 0
1.4396 2.9559 -0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 1.9044 -0.3616 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.5772 1.5179 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 0.4548 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 -1.4835 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 -2.5892 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 -2.6113 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -0.4951 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 1.5553 -0.3383 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