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
4.3703 0.7912 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 0.4228 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 0.1906 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 0.3414 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 -0.1999 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 -0.3949 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -1.6425 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 -1.9354 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -0.9082 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 0.3595 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.6075 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 1.4060 0.4586 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0563 2.5407 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 1.1496 1.0622 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1529 0.9150 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 0.9608 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 0.2873 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.4346 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -2.9296 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -1.1197 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 1.5922 -0.6566 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