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
    0.0385    1.0961   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -0.3015    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -0.7343   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.1953    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.9284    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.6174    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    1.7568    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    1.1778   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.5419   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -1.7647    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.0309   -0.4807 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