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
4.9600 0.3200 -0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 0.4787 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 0.6753 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 -0.3276 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -0.2011 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -1.3298 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 -1.2803 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -0.0893 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 1.0344 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 0.9839 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 1.6606 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.3084 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -2.2634 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 -2.2092 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -0.0277 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 1.9991 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 1.8849 0.3186 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