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
-1.1852 -0.6760 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 0.1690 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 1.4701 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -0.3628 -1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 -0.7406 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -1.1562 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -0.7994 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 -1.6772 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 -0.2535 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 2.1370 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 1.8897 0.4729 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