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
-0.5708 0.3646 -1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 0.4498 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 0.3020 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 0.4024 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 0.2717 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 0.0288 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 -0.0853 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 0.0582 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 -0.3351 -2.2559 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.8594 -0.4593 -2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 -0.4400 -3.5140 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.9793 0.3776 2.5028 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.2366 0.5956 3.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 0.2402 2.6953 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.2891 0.6927 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 0.8545 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8113 -0.3764 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -0.0514 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -0.9120 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -2.0411 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5889 -0.5348 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5071 -1.3871 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0226 0.7827 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 0.5945 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3268 -0.0831 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -0.0324 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 1.7747 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 0.9433 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 -1.2530 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 -0.6396 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 -2.3803 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 -1.1458 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 1.5512 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2116 0.7059 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9192 1.1664 -0.4035 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