Monomers
2-Propenoic acid, 2-cyano-3-phenyl-, phenylmethyl ester
Identifiers
IUPAC name
benzyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C17H13NO2/c18-12-16(11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-11H,13H2
InchI Key
OUSQHUXIGMSJNV-UHFFFAOYSA-N
SMILES
N#CC(=Cc1ccccc1)C(=O)OCc1ccccc1
Canonical SMILES
C1=CC=C(C=C1)COC(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES
C1=CC=C(C=C1)COC(=O)C(=CC2=CC=CC=C2)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C17H13NO2
Heavy Atom Count
20
Molecular Weight
263.296
Exact Molecular Weight
263.0946
Valence Electrons
98
Radical Electrons
0
tPSA
50.09
MolLogP
3.337
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
2
MOL File
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
1.6513 5.6518 -0.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 4.5216 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 3.0873 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 2.3215 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 0.8833 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 0.2237 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 -1.1312 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4884 -1.8781 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.2374 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 0.1285 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 2.6258 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 3.5111 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 1.3388 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 1.0374 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -0.4099 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 -1.3284 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -2.6794 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -3.1567 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -2.2215 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -0.8693 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 2.7927 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 0.7961 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.6171 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 -2.9553 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -1.8231 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 0.6156 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 1.5279 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 1.5302 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 -0.9699 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 -3.4367 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 -4.2074 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5392 -2.5567 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -0.1152 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
10 5 1 0
20 15 1 0
4 21 1 0
6 22 1 0
7 23 1 0
8 24 1 0
9 25 1 0
10 26 1 0
14 27 1 0
14 28 1 0
16 29 1 0
17 30 1 0
18 31 1 0
19 32 1 0
20 33 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers