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
1.5279 -2.0221 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 -0.8013 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -0.0408 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 1.2596 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 2.0209 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 1.5004 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 0.2104 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -0.5612 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -0.4035 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 -0.8828 3.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -2.5382 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -2.5986 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -0.3110 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 1.6639 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 3.0313 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 2.0351 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -1.5623 0.7188 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