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
-0.6142 0.9209 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -0.5568 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -1.0757 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -0.2399 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 0.4328 1.3946 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 1.2277 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 1.3714 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 1.2575 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 -1.1966 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -2.1415 0.5470 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