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
-0.5923 -0.8269 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 -0.0845 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 0.5515 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 1.2645 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 1.8381 -2.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -1.9239 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.5095 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -0.7797 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -0.0459 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 0.5164 0.3215 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