Monomers
3-Nitrophenyl prop-2-enoate
Identifiers
IUPAC name
(3-nitrophenyl) prop-2-enoate
InchI
InChI=1S/C9H7NO4/c1-2-9(11)14-8-5-3-4-7(6-8)10(12)13/h2-6H,1H2
InchI Key
NQBVYAKGJFMFOL-UHFFFAOYSA-N
SMILES
C=CC(=O)Oc1cccc(c1)[N+](=O)[O-]
Canonical SMILES
C=CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
Isomeric SMILES
C=CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H7NO4
Heavy Atom Count
14
Molecular Weight
193.158
Exact Molecular Weight
193.0375
Valence Electrons
72
Radical Electrons
0
tPSA
69.44
MolLogP
1.6862
H Bond Acceptors
4
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
21 21 0 0 0 0 0 0 0 0999 V2000
4.1082 -0.0474 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.5821 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.6303 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -1.1475 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.1304 0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -0.2001 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -1.2463 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -1.2707 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -0.1948 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 0.8667 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7380 0.8716 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 1.9788 -0.9265 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.9204 1.9842 -1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 3.0251 -1.3474 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4694 0.3607 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 -0.0173 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -0.9971 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -2.0601 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -2.0953 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 -0.1975 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 1.7298 -0.3929 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
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
12 14 1 0
11 6 1 0
1 15 1 0
1 16 1 0
2 17 1 0
7 18 1 0
8 19 1 0
9 20 1 0
11 21 1 0
M CHG 2 12 1 14 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers