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
   -1.0604   -0.9347   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.0688   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.3545   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.3800   -0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -0.0483    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.2538    1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.1127   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.6084   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.8608   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    1.6991   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    2.0764    0.0917 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