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
-1.2365 0.8769 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 0.2758 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -0.7212 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -1.3075 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -1.7773 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 0.3556 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 0.7793 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 1.9671 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 0.6470 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -1.0957 1.1960 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