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
   -0.4729   -0.9631   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    0.1948    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.2633    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.0727    1.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.1314    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.3423    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.7449   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.9025   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.1274   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.3710   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    2.0468    0.9020 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