Monomers
Crotononitrile
Identifiers
IUPAC name
(E)-but-2-enenitrile
InchI
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
InchI Key
NKKMVIVFRUYPLQ-NSCUHMNNSA-N
SMILES
C/C=C/C#N
Canonical SMILES
CC=CC#N
Isomeric SMILES
C/C=C/C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H5N
Heavy Atom Count
5
Molecular Weight
67.091
Exact Molecular Weight
67.0422
Valence Electrons
26
Radical Electrons
0
tPSA
23.79
MolLogP
1.0861
H Bond Acceptors
1
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
10 9 0 0 0 0 0 0 0 0999 V2000
-1.0108 -0.6318 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 0.6639 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 0.8365 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -0.2275 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -1.1087 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -0.7900 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -1.4836 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 -0.5026 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 1.4501 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 1.7938 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 3 0
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
3 10 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers