Monomers
3-Ethenylbenzonitrile
Identifiers
IUPAC name
3-ethenylbenzonitrile
InchI
InChI=1S/C9H7N/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1H2
InchI Key
FDIHXBYYQCPWDX-UHFFFAOYSA-N
SMILES
C=Cc1cccc(c1)C#N
Canonical SMILES
C=CC1=CC(=CC=C1)C#N
Isomeric SMILES
C=CC1=CC(=CC=C1)C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H7N
Heavy Atom Count
10
Molecular Weight
129.162
Exact Molecular Weight
129.0578
Valence Electrons
48
Radical Electrons
0
tPSA
23.79
MolLogP
2.2013
H Bond Acceptors
1
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
17 17 0 0 0 0 0 0 0 0999 V2000
-2.0865 1.5058 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9921 0.6227 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 0.0307 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -0.9027 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.4810 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -1.1075 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -0.1825 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 0.4030 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 0.2286 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 0.5443 1.6263 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.8992 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 1.9247 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.3265 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 -1.1828 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 -2.2266 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -1.5446 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4336 1.1421 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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 3 0
8 3 1 0
1 11 1 0
1 12 1 0
2 13 1 0
4 14 1 0
5 15 1 0
6 16 1 0
8 17 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers