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
   -0.8930   -0.9010   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.1958    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.4468    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.1864    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -0.3976    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -0.5162   -0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.7006    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3444   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -0.5003   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.1789    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.7252   -0.3609 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