Monomers
4-Nitrostyrene
Identifiers
IUPAC name
1-ethenyl-4-nitrobenzene
InchI
InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
InchI Key
YFZHODLXYNDBSM-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES
C=CC1=CC=C(C=C1)[N+](=O)[O-]
Isomeric SMILES
C=CC1=CC=C(C=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
-3.2522 0.4715 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -0.4128 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -0.2208 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -1.2305 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 -1.1340 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 0.0359 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 1.0696 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 0.9354 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 0.1839 0.2336 N 0 0 0 0 0 4 0 0 0 0 0 0
3.7407 1.2577 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -0.8515 0.7011 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.9339 1.4261 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 0.2516 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -1.3799 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -2.1754 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -1.9643 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 1.9994 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 1.7379 -0.6570 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
6 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
7 17 1 0
8 18 1 0
M CHG 2 9 1 11 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers