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
-1.1804 -0.9123 -2.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -0.4911 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 0.0219 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 -0.0206 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 0.4978 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 0.9101 2.5676 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 0.4413 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -0.4472 -0.4318 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