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
-0.9763 -0.6818 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 -0.4355 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 0.5103 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9159 1.3264 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 1.9605 1.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 -0.8393 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -1.6307 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 0.1660 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -1.0560 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.6800 -1.2391 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