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
-0.8905 -0.1789 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.6142 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 0.3762 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -0.6049 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 -1.3972 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -1.2428 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 0.1553 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 -0.0076 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1568 1.3565 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 0.9292 1.7752 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