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
   -0.5458    1.1495   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.2542    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.2044   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -0.5301    1.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -0.2431    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.1180    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    1.3514    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.2324   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    1.8696    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -2.2206    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.0324   -0.8716 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