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
   -0.2389    1.3875   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.0701   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.8765   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -0.6176    1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -1.1754    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -1.7092    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.9541    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.7492   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    1.7322   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.4400   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.9343   -0.9560 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