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
-1.0668 0.2765 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 0.4532 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 -0.5577 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -0.4620 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 -0.3688 -2.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 -0.2979 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 1.2595 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -0.2020 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 1.3959 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -1.4966 -0.5513 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