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
    1.2961   -0.2113   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.3122   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.1448    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.5025   -1.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.7184   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.8691   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -0.7311    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.5524   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.8617    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -1.2233    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.7764    1.2960 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