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
Resources
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
0.3614 0.0459 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 0.8707 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 2.1809 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 0.2926 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 0.9486 -1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 -1.0580 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -1.7174 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -1.1379 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 -0.6804 -3.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 0.6098 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.3866 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -0.8541 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 2.8134 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 2.6196 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -2.7977 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 -1.7494 -2.0665 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