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
-0.2569 1.4205 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -0.0393 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -0.7070 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 -2.1354 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -3.2714 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 1.8678 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 1.8693 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 1.7455 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -0.5972 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 -0.1529 1.3783 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