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
   -0.9352   -0.9533    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    0.2048   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.4414   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.0127   -0.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.4178   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.4598    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.3652   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.7271    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.5958    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.2538   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.6318    0.3082 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