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
   -1.0129   -0.8276   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    0.3318    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.5399   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.0573    0.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.6349    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.1541    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6524   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -1.1777    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -0.5516   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    2.3155   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.7539   -0.9340 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