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
-1.0968 0.9130 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 0.3407 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5654 -0.7536 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 -1.3622 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 -1.8579 -1.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 0.4001 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 2.0078 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 0.7231 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 0.8086 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 -1.2196 0.9695 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