Monomers
N-Vinylcaprolactam
Identifiers
IUPAC name
1-ethenylazepan-2-one
InchI
InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2
InchI Key
JWYVGKFDLWWQJX-UHFFFAOYSA-N
SMILES
C=CN1CCCCCC1=O
Canonical SMILES
C=CN1CCCCCC1=O
Isomeric SMILES
C=CN1CCCCCC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H13NO
Heavy Atom Count
10
Molecular Weight
139.198
Exact Molecular Weight
139.0997
Valence Electrons
56
Radical Electrons
0
tPSA
20.31
MolLogP
1.5325
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
3.5166 0.4335 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -0.4061 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 0.1953 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -1.0541 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -0.7917 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 -0.8417 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 0.5964 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 1.4418 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.7566 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 0.4731 -2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 0.0854 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 1.4206 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -1.3500 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -1.8908 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -0.7371 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 0.1204 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 -1.6541 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -1.2591 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -1.4128 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 0.6512 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 0.9709 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 1.9157 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 2.3367 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 3 1 0
1 11 1 0
1 12 1 0
2 13 1 0
4 14 1 0
4 15 1 0
5 16 1 0
5 17 1 0
6 18 1 0
6 19 1 0
7 20 1 0
7 21 1 0
8 22 1 0
8 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers