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Molecule
Bicyclo[2.2.1]Hept-5-Ene-2-Carboxamide
CAS: 95-17-0 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-17-0
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
95-17-0
SMILES
N=C(O)C1CC2C=CC1C2
InChI Key
ZTUUVDYQBLRAAC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10)
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-Ene-2-Carboxamide Synonym
- Bicyclo[2.2.1]hept-5-ene-2-carboxamide Synonym
- 5-Norbornene-2-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18199999999996 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUUVDYQBLRAAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-171 °C | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.73387 | RDKit |
| 1.7339 | RDKit | |
| 1.57 | chempirical lib | |
| Molar Refractivity | 39.19950000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
