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
4.2153 0.5182 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -0.3518 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -0.5383 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.3645 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 0.1729 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 0.0136 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -0.9113 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 -1.1349 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 -0.4240 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 0.5058 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 0.6910 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 1.2527 -0.9200 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.5116 1.0318 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 2.1787 -1.8487 O 0 0 0 0 0 1 0 0 0 0 0 0
3.6604 1.1170 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 0.6952 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -0.9566 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 -1.5022 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -1.8493 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.5564 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 1.4125 -1.0591 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