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
    0.0925    1.2982    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.0859   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.4123   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.5140   -0.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -1.5246   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -2.5083   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    1.4976    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1894   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.1367    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    0.0492    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.2978   -0.8945 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