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
   -1.5129   -0.3065    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.0049    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.8744   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.6307    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.7014    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.4794    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.5790    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.9284   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.8964    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    1.3973   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    1.0871   -0.9150 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