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
-0.8735 -0.0296 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 -0.2383 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 0.2625 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.0586 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 -0.1018 -2.6200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -0.8590 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 0.9464 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -0.0594 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 -0.8258 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 0.8463 -1.2596 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