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
-0.6829 -0.8346 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 0.1559 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.7492 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 0.4647 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 0.2601 3.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 -0.9451 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 -1.8569 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -0.6053 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 0.8713 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 1.7407 0.4651 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