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
1.0200 -0.7266 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 0.5177 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 0.8888 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 0.0962 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -0.5377 -1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -0.6416 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -1.0252 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -1.5176 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 1.1435 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 1.8025 0.7183 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