Monomers
Crotononitrile
Identifiers
IUPAC name
(E)-but-2-enenitrile
InchI
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
InchI Key
NKKMVIVFRUYPLQ-NSCUHMNNSA-N
SMILES
C/C=C/C#N
Canonical SMILES
CC=CC#N
Isomeric SMILES
C/C=C/C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H5N
Heavy Atom Count
5
Molecular Weight
67.091
Exact Molecular Weight
67.0422
Valence Electrons
26
Radical Electrons
0
tPSA
23.79
MolLogP
1.0861
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
0.7505 -0.8633 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -0.3943 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 0.6989 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 1.4407 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 2.0438 -1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 -1.3967 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 -1.5818 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 0.0149 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -0.9655 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 1.0032 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 3 0
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
3 10 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers