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
   -1.3152   -0.5167    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.1902   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.4422    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.5127   -1.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -0.9672   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.4001    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5380    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.0064    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.6688   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    2.0242    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.9405   -0.2274 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