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
-0.7380 -0.9173 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 0.5443 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 1.1079 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 0.2630 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -0.4134 1.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.3210 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 -1.1916 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -1.4275 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 1.1708 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 2.1848 0.3066 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