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
-4.9668 0.2466 0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -0.0305 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -0.3785 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 0.5482 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1082 0.2462 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -1.0295 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 -1.2852 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -0.2567 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1879 1.0454 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 1.2640 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 -1.4223 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 1.5840 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -1.8734 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -2.3063 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -0.4651 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 1.8313 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 2.2818 0.0089 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