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
2.8595 0.5365 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 0.3053 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 0.0449 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.1588 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -0.2138 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -0.2436 -2.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 0.1430 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 -0.4134 0.9744 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