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
0.3026 -1.1398 -0.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -0.1437 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.2187 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 0.8233 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.7441 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -0.3821 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -1.4351 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 -1.3412 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -2.6111 -1.0238 N 0 0 0 0 0 4 0 0 0 0 0 0
6.2971 -2.7002 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 -3.6751 -1.4530 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4003 1.8323 0.8175 N 0 0 0 0 0 4 0 0 0 0 0 0
4.8489 2.8576 1.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 1.7793 0.7713 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2805 0.9482 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 0.9763 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 0.8414 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 0.8784 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -0.0220 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 -0.9667 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3977 0.1186 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 1.1143 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2450 -0.8377 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 1.7047 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 -0.4538 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -2.1675 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 1.9792 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 0.1656 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 1.6222 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 -0.1261 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0431 1.2588 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 1.8455 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7203 -1.8294 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -0.5592 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2750 -0.8804 0.4174 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