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
-1.0667 0.5795 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -0.0199 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -0.2947 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -0.8746 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -1.3602 -2.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -0.1599 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 1.0762 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 1.3583 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -0.2341 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -0.0708 0.6250 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