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
-0.4016 0.4116 -1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 -0.4217 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 0.1051 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -0.7283 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8336 -0.2691 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 1.1000 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 1.9736 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 1.4615 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 3.3707 0.4482 N 0 0 0 0 0 4 0 0 0 0 0 0
4.2107 3.8640 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 4.1877 -0.0179 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8520 -1.1619 1.1583 N 0 0 0 0 0 4 0 0 0 0 0 0
5.8716 -0.6617 1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -2.5063 1.0287 O 0 0 0 0 0 1 0 0 0 0 0 0
0.1669 -1.7289 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 -2.4500 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -2.6480 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.5657 -0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 -0.5996 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 -0.6881 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 0.5085 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 0.6016 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 1.5460 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -1.7864 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 1.5034 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 2.1194 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 -3.4932 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 -2.1021 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -3.3658 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -3.3505 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 -0.1623 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 1.4201 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 1.6555 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 2.5649 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 1.2960 2.1575 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