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
   -1.5226   -0.3965    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -0.0655   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    1.1748   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.1061   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -0.8604    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.5700    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.4881   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    0.1221   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.2265    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    1.4050   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    2.0111   -0.3899 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