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
-2.6509 0.9975 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.1290 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -0.3061 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -1.5372 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 -1.7918 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 -0.8139 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 0.4010 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 0.6556 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 1.3972 0.1215 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1296 2.4976 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 1.1487 0.5378 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.9958 1.8237 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 1.0883 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -0.9781 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -2.3012 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -2.7677 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -0.9971 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 1.6126 -0.6121 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