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
0.4791 -0.9007 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -0.5597 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 0.6324 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 1.6174 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 2.4233 0.9373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 -0.2503 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -1.9334 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.7302 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 -1.2371 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 0.9383 -1.9342 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