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
4.7039 0.8768 1.3913 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 0.4364 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -0.0764 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 0.6685 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 0.2100 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 1.0930 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 0.7336 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 -0.5420 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -1.4269 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 -1.0558 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -1.0951 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 1.7034 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 2.1122 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 1.4335 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -0.8478 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -2.4416 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -1.7817 0.6789 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