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
-0.0890 1.0720 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 0.4403 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0651 -0.8438 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -1.7265 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -2.4400 -1.1654 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1362 1.1608 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 0.4221 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 2.1020 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 1.0875 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -1.2744 1.8697 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