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
   -0.7680   -0.9099    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.3794   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.5211   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.3873   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -0.5302    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.0904    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.0324    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.9420   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.7619   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.4202   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.5586   -0.1906 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