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
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
-1.2909 -0.5994 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 0.2041 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 1.4136 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -0.3593 1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.7606 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 -1.2191 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -1.6915 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 -0.5572 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 -0.3115 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 1.8575 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 2.0234 -0.0457 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