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
0.1614 -0.5605 -2.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 -0.3098 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 0.0332 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -0.0332 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.2971 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 0.5856 2.9225 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 0.3222 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 -0.3346 0.2204 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