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
3.9410 -1.0941 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -0.7051 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -0.4353 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -0.0662 -2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -0.5825 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -0.3331 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -1.3437 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -1.1198 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 0.1454 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 1.1737 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 0.9304 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 2.4638 1.2875 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.3951 2.6772 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 3.4756 1.3501 O 0 0 0 0 0 1 0 0 0 0 0 0
4.9704 -1.2911 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 -1.2298 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 -0.5945 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -2.3356 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 -1.8996 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 0.3975 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 1.7667 0.6014 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