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
-1.2731 0.4494 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 -0.2710 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 0.0449 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -0.6742 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 -1.2671 1.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 0.4183 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 1.5317 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 -0.0067 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 -1.0808 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 0.8555 1.0934 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