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
Resources
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
1.2529 -2.3456 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -1.9403 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -0.6659 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 -0.2683 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 0.9414 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 1.8007 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 1.4439 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0104 0.2038 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 2.3531 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 3.0801 2.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -3.3300 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -1.7743 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -2.5957 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 -0.9212 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 1.2476 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 2.7778 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -0.0072 1.7816 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