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
-3.0168 -0.2380 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 0.5395 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 0.0730 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -1.1648 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 -1.5065 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -0.5836 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.6752 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 0.9727 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 1.6606 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 2.4494 -0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 0.0463 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -1.2451 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 1.5428 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -1.8955 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -2.4784 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.8403 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 1.9926 -0.6588 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