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
-2.3822 -1.4053 -1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 -0.7770 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 0.0116 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 -0.0145 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 0.7710 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 1.4003 1.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 0.6436 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 -0.6297 1.3601 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