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
-1.5732 1.0097 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 -0.0452 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 -1.3333 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 0.3099 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 1.5212 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -0.7062 -0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -0.6190 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 -0.3003 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 0.6018 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 1.8955 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 1.3323 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -2.1087 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 -1.5577 0.4237 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