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
-1.5141 0.0683 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 0.0482 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 -0.0886 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -0.1105 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -0.1406 0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -0.3636 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 1.1351 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -0.5056 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 0.1465 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -0.1892 -1.4730 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