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
-1.1883 -0.0736 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 0.3943 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 0.2378 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -0.4188 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -0.9334 -1.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -0.1142 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.1185 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 0.5588 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 0.8870 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 0.5806 1.2493 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