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
-4.2154 -0.4950 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -0.3822 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 -0.1151 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 0.0098 1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 0.0126 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 0.2661 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 1.5730 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 1.8992 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 0.8451 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -0.4684 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 -0.7465 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3140 -1.4857 -0.3659 N 0 0 0 0 0 4 0 0 0 0 0 0
4.5115 -1.1692 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 -2.8092 -0.3918 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.2732 -0.6911 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -0.3867 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -0.4911 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 2.3641 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 2.9357 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 1.1157 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -1.7810 -0.5795 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