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
   -0.6924   -1.1122   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    0.1717    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.2841    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.2052    1.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.0498    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.3157    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.1930   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.9577    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -1.2348   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    1.2157   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.2554    0.4675 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