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
-0.6078 -0.4412 1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 0.2378 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 0.1044 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 0.8552 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 0.7888 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -0.0806 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 -0.8577 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -0.7456 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 -1.7455 1.5394 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.7740 -1.7972 1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -2.5141 2.5318 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.0509 1.5776 -2.0095 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.3168 2.3398 -2.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 1.5197 -2.3101 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.3836 1.1009 -0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 1.3049 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.0421 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 0.3590 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 -0.5858 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 -1.7539 -0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5697 -0.2630 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 0.9439 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -1.3309 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 1.5347 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -0.1507 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -1.3344 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 2.0917 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 1.7559 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -0.7052 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -0.3909 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 1.7219 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0088 1.1573 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -1.4932 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 -2.2725 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -0.9732 -0.8580 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