Monomers
Methacryloyl isocyanate
Identifiers
IUPAC name
2-methylprop-2-enoyl isocyanate
InchI
InChI=1S/C5H5NO2/c1-4(2)5(8)6-3-7/h1H2,2H3
InchI Key
JEHFRMABGJJCPF-UHFFFAOYSA-N
SMILES
CC(=C)C(=O)N=C=O
Canonical SMILES
CC(=C)C(=O)N=C=O
Isomeric SMILES
CC(=C)C(=O)N=C=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H5NO2
Heavy Atom Count
8
Molecular Weight
111.1
Exact Molecular Weight
111.032
Valence Electrons
42
Radical Electrons
0
tPSA
46.5
MolLogP
0.4249
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
13 12 0 0 0 0 0 0 0 0999 V2000
-1.7915 -0.5771 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 0.1638 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 1.2804 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -0.3450 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -1.3954 1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 0.3604 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -0.0089 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -0.7253 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -0.6324 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.0434 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 -1.5827 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 1.8671 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 1.6385 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
2 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 2 0
1 9 1 0
1 10 1 0
1 11 1 0
3 12 1 0
3 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers