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
2.2897 1.7392 2.5548 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 1.1722 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 0.4972 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 -0.0549 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 -0.1478 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -0.8045 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -0.9143 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -0.3979 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 0.2538 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 0.3634 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 0.4392 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -0.5353 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -1.2081 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -1.4362 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -0.5132 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 0.6736 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 0.8736 1.5244 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