Monomers
Cyanomethyl 2-methylprop-2-enoate
Identifiers
IUPAC name
cyanomethyl 2-methylprop-2-enoate
InchI
InChI=1S/C6H7NO2/c1-5(2)6(8)9-4-3-7/h1,4H2,2H3
InchI Key
KXTNMKREYTVOMX-UHFFFAOYSA-N
SMILES
CC(=C)C(=O)OCC#N
Canonical SMILES
CC(=C)C(=O)OCC#N
Isomeric SMILES
CC(=C)C(=O)OCC#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H7NO2
Heavy Atom Count
9
Molecular Weight
125.127
Exact Molecular Weight
125.0477
Valence Electrons
48
Radical Electrons
0
tPSA
50.09
MolLogP
0.6293
H Bond Acceptors
3
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
16 15 0 0 0 0 0 0 0 0999 V2000
-1.9930 0.6601 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -0.3670 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -1.2650 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -0.4041 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.2584 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 0.5305 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 0.4791 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 0.6268 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 0.7273 1.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 1.0323 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 1.4724 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 0.1536 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 -2.0160 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -1.2318 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -0.4650 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 1.3252 -1.2307 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
4 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
1 10 1 0
1 11 1 0
1 12 1 0
3 13 1 0
3 14 1 0
7 15 1 0
7 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers