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
-1.3498 0.1697 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -0.3853 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 0.3576 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -0.2502 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -0.7552 -1.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 0.3509 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 1.1082 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -0.5732 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -1.4502 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 1.4276 -0.5280 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