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
   -0.8850   -1.0051   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    0.2511   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    1.4086    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.2042   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.0216   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -0.6600    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.6403    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.8423    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.5923   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.3318    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.5226    0.6749 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