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
-1.5150 1.2669 2.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 0.9625 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 0.5942 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 -0.6225 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 -0.9482 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -1.1936 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 1.3349 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -1.3941 0.2940 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