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
-1.2379 0.0842 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 0.3277 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 -0.3572 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 -0.1050 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 0.1107 -1.7570 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 0.3706 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4365 -1.0130 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 0.5980 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 1.0965 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -1.1125 -1.1544 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