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
   -1.4579   -0.5421    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    0.0191    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    1.3013    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.9368    0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.9406   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.5412   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -1.4414    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.8299   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.2121    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.6564    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    2.0431   -0.0512 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