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
-0.9352 -0.9533 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 0.2048 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 1.4414 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -0.0127 -0.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -0.4178 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -0.4598 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -1.3652 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -1.7271 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -0.5958 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 2.2538 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 1.6318 0.3082 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