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
   -1.0272   -0.3863   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.3904   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    1.5339    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.0872   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.2796   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -2.4319   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.0332   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.2742    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.4648   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    2.1239    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    1.9091    0.6287 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