Monomers
Methyl benzylidenecyanoacetate
Identifiers
IUPAC name
methyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
InchI Key
XLNFLJOWTRDNCX-UHFFFAOYSA-N
SMILES
COC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
50.09
MolLogP
1.7666
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
23 23 0 0 0 0 0 0 0 0999 V2000
2.0345 1.8685 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 0.7915 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 -0.2454 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3921 -0.2028 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -1.3592 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -1.5602 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -0.7512 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 -0.4068 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 0.4091 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 0.8912 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 0.5537 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -0.2431 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -2.3807 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -3.1940 1.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 1.4842 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 2.2965 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 2.6621 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 -2.4522 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.7821 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 0.6804 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 1.5277 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 0.9312 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.5185 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 3 0
12 7 1 0
1 15 1 0
1 16 1 0
1 17 1 0
6 18 1 0
8 19 1 0
9 20 1 0
10 21 1 0
11 22 1 0
12 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers