Monomers
2-Methyl-N-(4-nitrophenyl)prop-2-enamide
Identifiers
IUPAC name
2-methyl-N-(4-nitrophenyl)prop-2-enamide
InchI
InChI=1S/C10H10N2O3/c1-7(2)10(13)11-8-3-5-9(6-4-8)12(14)15/h3-6H,1H2,2H3,(H,11,13)
InchI Key
DPNRVEROTZRVQP-UHFFFAOYSA-N
SMILES
O=C(C(=C)C)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES
CC(=C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
Isomeric SMILES
CC(=C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H10N2O3
Heavy Atom Count
15
Molecular Weight
206.201
Exact Molecular Weight
206.0691
Valence Electrons
78
Radical Electrons
0
tPSA
72.24
MolLogP
2.1094
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
-1.4493 1.5623 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6768 0.3479 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -0.0093 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 -1.2344 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 1.0910 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -0.6343 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -0.3451 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 0.8893 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 1.1237 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 0.0837 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -1.1899 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 -1.3972 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 0.3103 0.1236 N 0 0 0 0 0 4 0 0 0 0 0 0
5.5814 -0.6417 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 1.5793 -0.0469 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.9331 -2.1002 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -1.4056 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 2.0177 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 0.8032 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 1.2614 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 -1.6374 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 1.7677 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 2.1317 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.9921 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -2.3820 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
3 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
10 13 1 0
13 14 2 0
13 15 1 0
12 7 1 0
4 16 1 0
4 17 1 0
5 18 1 0
5 19 1 0
5 20 1 0
6 21 1 0
8 22 1 0
9 23 1 0
11 24 1 0
12 25 1 0
M CHG 2 13 1 15 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers