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
   -0.7045   -1.0039    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    0.3551    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.3742   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.5928    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.1159    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.7531   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -0.9658    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.5328    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.5528   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    2.3587   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.2433   -0.5737 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