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
   -0.5157    1.1888    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -0.2474   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.1811    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.5756   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.2515   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.3358    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    1.4815   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    1.8287    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.2333    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2183    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.9227    0.8684 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