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
-0.5309 -1.1491 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 0.2395 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 1.2544 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7024 0.4678 1.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 0.2188 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 0.1494 0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -1.5338 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 -1.2017 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 -1.8341 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 1.1380 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 2.2508 -0.0646 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