Monomers
Fumaronitrile
Identifiers
IUPAC name
(E)-but-2-enedinitrile
InchI
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
InchI Key
KYPOHTVBFVELTG-OWOJBTEDSA-N
SMILES
N#C/C=C/C#N
Canonical SMILES
C(=CC#N)C#N
Isomeric SMILES
C(=C/C#N)\C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H2N2
Heavy Atom Count
6
Molecular Weight
78.074
Exact Molecular Weight
78.0218
Valence Electrons
28
Radical Electrons
0
tPSA
47.58
MolLogP
0.5898
H Bond Acceptors
2
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
8 7 0 0 0 0 0 0 0 0999 V2000
0.8300 1.9955 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.9000 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.4494 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 -0.7907 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 0.2472 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 1.0945 2.2159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 -1.2002 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5539 -1.7968 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 3 0
3 7 1 0
4 8 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers