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
-2.4750 -1.1927 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -0.1652 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 0.1364 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 1.2521 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 1.5990 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 0.8389 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 -0.2563 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -0.5795 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6919 -1.0719 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -1.7449 1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 -1.8805 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -1.3657 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 0.4622 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 1.8501 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 2.4686 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 1.0981 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -1.4489 1.0325 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