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
-0.7252 0.3288 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 -0.2892 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 0.1340 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 -0.5004 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 -1.0191 -2.9474 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6397 0.9443 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 0.9936 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -0.4379 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -1.1363 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 0.9822 -0.3438 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