Monomers
Ethyl 2-[(4-cyanophenyl)methyl]prop-2-enoate
Identifiers
IUPAC name
ethyl 2-[(4-cyanophenyl)methyl]prop-2-enoate
InchI
InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7H,2-3,8H2,1H3
InchI Key
KDRGWPUUJFOAEY-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=C)Cc1ccc(cc1)C#N
Canonical SMILES
CCOC(=O)C(=C)CC1=CC=C(C=C1)C#N
Isomeric SMILES
CCOC(=O)C(=C)CC1=CC=C(C=C1)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H13NO2
Heavy Atom Count
16
Molecular Weight
215.252
Exact Molecular Weight
215.0946
Valence Electrons
82
Radical Electrons
0
tPSA
50.09
MolLogP
2.2201
H Bond Acceptors
3
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
29 29 0 0 0 0 0 0 0 0999 V2000
3.7657 1.3453 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 1.1883 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 0.0168 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.2646 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 0.6023 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.4777 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -2.3161 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -1.8002 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 -0.8599 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 -0.8704 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 0.0436 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 0.9672 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 0.9922 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 0.0677 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 1.9403 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 2.7305 0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 1.7289 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 2.1033 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 0.4072 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 1.2305 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 2.0467 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 -2.1441 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 -3.2249 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -2.7993 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -1.9358 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -1.5966 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 0.0619 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 1.6955 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 0.1216 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 3 0
14 9 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
7 22 1 0
7 23 1 0
8 24 1 0
8 25 1 0
10 26 1 0
11 27 1 0
13 28 1 0
14 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers