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
   -0.5623    1.0542    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.3640   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3188    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.7027   -0.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -0.0355   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.6387   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.4505   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.6817    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.0368    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.0961    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.3448   -0.1271 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