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
    0.2833   -1.1103    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.2018   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.3013   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.3752   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.3938    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.6240    0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -1.5655   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -1.8348    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.0313    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.6224   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    1.2681   -0.4778 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