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
Resources
cid=

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
   -0.5082    1.2957    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.1714    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.7692   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.9591    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -2.2058    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.3033    1.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.1890    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.2757   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    1.7235    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.7672    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    1.5409   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.1440   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.8612   -0.1978 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