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
0.9415 -1.8931 -1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 -0.8689 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 0.3734 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 0.9788 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 0.4358 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 1.2332 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 0.6813 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -0.6559 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 -1.4547 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -0.8970 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 1.0236 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 2.1185 1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 0.4365 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 1.0669 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 0.2965 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 0.1124 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -0.6295 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 -1.1889 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 -1.0076 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2733 -0.2700 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 1.9308 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 2.2761 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4874 1.2966 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 -1.0455 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 -2.5059 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 -1.5615 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 2.0504 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 1.2462 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 0.5452 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 -0.7897 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8758 -1.7613 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 -1.4250 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 -0.1478 2.9821 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