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3-Aminoazepan-2-One
CAS: 671-42-1 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
671-42-1
Molecular Formula:
C6H12N2O
Molecular Weight:
128.175 g/mol
Names and Synonyms:
3-Aminoazepan-2-One
2H-Azepin-2-one, 3-aminohexahydro-
3-Aminohexahydro-2H-azepin-2-one
α-Amino-ε-caprolactam
3-Amino-1-azacycloheptan-2-one
α-Aminocaprolactam
3-Aminoperhydro-2-azepinone
3-Amino-ε-caprolactam
DL-α-Amino-ε-caprolactam
DL-α-Aminocaprolactam
(±)-α-Amino-ε-caprolactam
(±)-α-Aminocaprolactam
dl-α-Amino-ε-caprolactam
3-Amino-2-oxohomopiperidine
NSC 522223
3-Aminoazepan-2-one
2-Oxoazepan-3-amine
Identifiers:
SMILES:
NC1CCCCN=C1O
InChI:
InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.18 g/mol | Legacy Database |
| cas-boiling-point | 165-168 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCCCC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=BOWUOGIPSRVRSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 68-69 °C @ Solvent: Diethyl ether None | Legacy Database |
| cas-name | 3-Aminoazepan-2-one None | Legacy Database |
| LogP | 0.45409999999999967 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.7572 | RDKit |
