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
   -1.3070   -0.6636    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.0530   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.3545   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.6899   -0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.8262    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.4878    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.9849    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -1.5832   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0113    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.8989    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    1.9180   -0.3688 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