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
   -1.1393   -0.7309    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.2926   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.5052    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.0694   -1.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.5944   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -1.3078   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.4528    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -0.9555   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.6887    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    2.2201    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.7816    0.9378 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