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
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
-2.6569 0.9855 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 -0.1740 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 -0.3430 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 -1.5995 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -1.7514 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -0.6574 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 0.6048 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 0.7277 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 1.7522 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 2.6810 0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 1.9247 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 1.0749 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 -1.0459 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 -2.4131 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -2.7246 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 -0.7644 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 1.7225 0.2972 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