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
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
-1.3547 0.6311 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 -0.0687 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.2215 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -0.9075 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 -1.4780 0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 1.5776 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 -0.0597 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6150 0.8309 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -0.4580 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 0.1538 1.8470 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