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Molecule
1-Aminocyclopentanecarboxamide
CAS: 17193-28-1 · C6H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17193-28-1
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.18 g/mol
Identifiers
CAS Registry Number
17193-28-1
SMILES
N=C(O)C1(N)CCCC1
InChI Key
YGVGITVCEHRBDK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O/c7-5(9)6(8)3-1-2-4-6/h1-4,8H2,(H2,7,9)
Names and Synonyms
- 1-Aminocyclopentanecarboxamide Synonym
- Cyclopentanecarboxamide, 1-amino- Synonym
- 1-Aminocyclopentanecarboxamide Synonym
- α-Aminocyclopentanamide Synonym
- 1-Amino-1-cyclopentanecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.18 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1(N)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c7-5(9)6(8)3-1-2-4-6/h1-4,8H2,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YGVGITVCEHRBDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C @ Solvent: Acetone, Pentane | CAS Common Chemistry |
| Name | 1-Aminocyclopentanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.1 Ų | RDKit |
| LogP | 0.7931699999999996 | RDKit |
| 0.7932 | RDKit | |
| Molar Refractivity | 35.74190000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 128.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
