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
1.4436 -1.6054 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -0.4289 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 0.0846 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 1.3144 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 1.8505 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 1.1426 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -0.0932 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -0.6019 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4921 -0.8393 -2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -1.4550 -3.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -2.2530 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -1.9722 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.1353 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 1.9072 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 2.8216 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 1.5551 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -1.5623 -0.5853 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