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
-2.2384 0.8986 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -0.1394 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 -1.2425 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 0.1134 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 1.1690 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -0.8277 -0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 -0.5260 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 0.7566 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 1.7351 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 0.4191 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 1.2247 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 1.7596 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -1.9641 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -1.5272 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -1.3498 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -0.4992 1.3269 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