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
-1.5348 2.0612 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 0.9537 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 -0.4140 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -0.7668 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 0.1901 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 0.9534 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -1.1769 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 -1.8007 0.0490 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