Monomers

2-Isocyanatoprop-1-ene

Identifiers

IUPAC name
2-isocyanatoprop-1-ene
InchI
InChI=1S/C4H5NO/c1-4(2)5-3-6/h1H2,2H3
InchI Key
UKQJZQQPMIFNHE-UHFFFAOYSA-N
SMILES
CC(=C)N=C=O
Canonical SMILES
CC(=C)N=C=O
Isomeric SMILES
CC(=C)N=C=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C4H5NO
Heavy Atom Count
6
Molecular Weight
83.09
Exact Molecular Weight
83.0371
Valence Electrons
32
Radical Electrons
0
tPSA
29.43
MolLogP
0.8558
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

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1259   -0.8918    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    0.1255   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.3986   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.2653   -0.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -0.2428   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.4630    0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.5429   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.7509   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -1.2511    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7677    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    2.1159   -0.3140 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
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers