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
   -0.7064    1.0334   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -0.3219   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.1742    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -0.6816   -0.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.3014   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.2451    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.0624   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.7940   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    1.4013    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -0.9057    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -2.1515    0.7762 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