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
   -0.9968   -0.8733    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.0460   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    1.3038   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.3778   -0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.0700   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.3754    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.7978    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.4428    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -1.1308   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.0364   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.6818   -0.0596 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