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
   -0.1811   -1.1731   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.2131   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.4961   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.2603   -0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    1.1708    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    1.4804    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.8608   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.5165    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.3192   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.5230   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.2740   -0.1116 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