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
2.3713 -1.1005 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 -1.4526 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -0.6542 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -1.1126 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.3121 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 0.9038 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 1.3712 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 0.5609 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 2.6377 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 3.6623 1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -0.1755 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -1.7199 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -2.4050 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -2.0659 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -0.6626 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 1.5282 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 0.9967 1.2834 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