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
-0.5130 -1.3517 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -0.1700 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 0.8412 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.9865 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 2.9344 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 -1.5489 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 -1.1442 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -2.2121 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -0.1589 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 0.8237 0.8443 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