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
-2.5566 1.4681 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 0.5010 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6194 0.1938 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 0.8836 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 0.5462 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -0.4920 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 -1.1970 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -0.8645 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -2.2834 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -3.1726 -2.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 1.7174 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 2.0836 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -0.0779 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 1.7154 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 1.1117 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.7262 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 -1.4071 -1.3079 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