Monomers
2-(Methacryloyloxy)ethyl 3,5-dinitrobenzoate
Identifiers
IUPAC name
2-(2-methylprop-2-enoyloxy)ethyl 3,5-dinitrobenzoate
InchI
InChI=1S/C13H12N2O8/c1-8(2)12(16)22-3-4-23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-7H,1,3-4H2,2H3
InchI Key
PUOIRWDPECROBN-UHFFFAOYSA-N
SMILES
O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)OCCOC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)OCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric SMILES
CC(=C)C(=O)OCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H12N2O8
Heavy Atom Count
23
Molecular Weight
324.245
Exact Molecular Weight
324.0594
Valence Electrons
122
Radical Electrons
0
tPSA
138.88
MolLogP
1.7791
H Bond Acceptors
8
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
35 35 0 0 0 0 0 0 0 0999 V2000
-0.4127 1.4382 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 0.3603 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 0.2865 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -0.9035 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -1.0221 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 0.0971 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5875 1.3027 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 1.3966 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 2.4542 0.5251 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.6117 2.4124 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 3.6339 0.8252 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.0614 -2.2654 -0.7956 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.3560 -3.2470 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4213 -2.4582 -0.7917 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.2506 -0.7327 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 -0.7604 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -0.4273 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -0.4701 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 0.2919 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 1.1399 -1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 0.1642 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.9197 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -0.8251 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4836 -1.7758 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 0.0381 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 2.3388 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 -1.8381 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -0.1990 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 0.5119 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -1.2360 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 1.6333 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 0.8817 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 -0.4242 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -1.8311 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -0.8851 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
9 11 1 0
5 12 1 0
12 13 2 0
12 14 1 0
2 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 3
21 23 1 0
8 3 1 0
4 24 1 0
6 25 1 0
8 26 1 0
16 27 1 0
16 28 1 0
17 29 1 0
17 30 1 0
22 31 1 0
22 32 1 0
23 33 1 0
23 34 1 0
23 35 1 0
M CHG 4 9 1 11 -1 12 1 14 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers