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
   -0.2055    1.3131   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.0794    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.8771   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.5704    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.1142    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -1.2139    0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.2814   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    1.9774    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    1.7101   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.8804    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -0.5466   -0.6414 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