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
-1.9614 -2.1220 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -1.5081 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -0.4555 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -0.0029 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 1.0006 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 1.5484 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 1.1040 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 0.1208 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 1.6856 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 2.1504 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 -2.8912 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -1.8564 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -1.8105 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -0.4234 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 1.3517 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 2.3365 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -0.2279 1.4588 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