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
   -1.0604   -1.0655    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.0404   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    1.2163   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.4088   -0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    0.2556    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.6480    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.9369    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -2.1004    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.9979   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.9627   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.4671   -0.0451 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