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
   -0.5309   -1.1491   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.2395    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    1.2544   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.4678    1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    0.2188    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.1494    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -1.5338    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -1.2017   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.8341   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    1.1380   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.2508   -0.0646 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