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
   -0.8634    1.0499    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.2407    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -1.3431   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -0.2449    0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.0319    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.3018   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.7413   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.9108   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    1.4007    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.3118   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.2960   -0.1924 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