Monomers
2-Propenenitrile, 3-phenyl-
Identifiers
IUPAC name
3-phenylprop-2-enenitrile
InchI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
InchI Key
ZWKNLRXFUTWSOY-UHFFFAOYSA-N
SMILES
N#CC=Cc1ccccc1
Canonical SMILES
C1=CC=C(C=C1)C=CC#N
Isomeric SMILES
C1=CC=C(C=C1)C=CC#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
2.2234
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
4.5931 1.4350 1.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 0.8826 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 0.2093 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 0.8534 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 0.2334 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 -1.1163 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 -1.6617 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -0.8760 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 0.4882 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.0419 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -0.8668 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 1.9520 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -1.7721 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -2.7365 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -1.2886 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 1.1159 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 2.1063 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
3 11 1 0
4 12 1 0
6 13 1 0
7 14 1 0
8 15 1 0
9 16 1 0
10 17 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers