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
0.7924 1.9947 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 1.4713 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.4499 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -0.0634 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -1.0447 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -1.5356 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -1.0293 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -0.0624 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -1.5124 2.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -1.8760 3.8655 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 1.7013 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.7666 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 1.7993 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 0.2978 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -1.3954 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -2.2859 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 0.3240 1.3479 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