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
3.1259 0.6715 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 0.3401 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -0.0549 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 0.2720 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 0.9215 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8052 -0.0531 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 -0.3244 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.3820 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 -0.8253 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -1.0113 2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 0.3819 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 1.2821 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 1.0131 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 0.9654 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -0.6518 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 1.3364 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 1.7154 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 0.4422 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 -0.9944 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 0.6054 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -0.6766 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 -1.7228 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -2.2504 0.0752 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