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
1.3643 1.1565 2.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 0.6262 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -0.0082 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 0.0727 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -0.5912 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -1.1482 -2.2618 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -0.6736 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 0.5659 -0.9097 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