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
-1.2501 -0.6888 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -0.4215 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 0.7474 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 1.0292 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 1.2501 1.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -0.7660 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 0.1585 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 -1.6216 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 -1.2163 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 1.5291 -0.5351 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