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
3.5210 3.5273 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 2.6927 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 1.6670 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 1.1331 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 0.0958 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 -0.4521 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -1.4452 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -1.9290 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -1.3863 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -0.4022 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 1.3280 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 1.5192 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 -0.0935 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -1.8338 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -2.7001 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 -1.7515 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 0.0306 -2.2136 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