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
   -0.9721   -0.9065   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.2652   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    1.3420    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    0.2340   -0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -0.2683    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -0.5889    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.6878    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.6953   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -1.3225   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.3956    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.2325    0.5925 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