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
   -1.2504   -0.5656    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.0927   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.4060   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.7324   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.9636   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.8708    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -1.6318    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.5720    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.0902    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.9328   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    1.9951    0.0472 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