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Molecule
Triazabicyclodecene
CAS: 5807-14-7 · C7H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5807-14-7
- Molecular Formula
- C7H13N3
- Molecular Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
5807-14-7
SMILES
C1CN=C2NCCCN2C1
InChI Key
FVKFHMNJTHKMRX-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
Names and Synonyms
- Triazabicyclodecene Common Name
- 2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro- Synonym
- 2H-Pyrimido[1,2-a]pyrimidine, 3,4,6,7,8,9-hexahydro- Synonym
- 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine Synonym
- 1,5,9-Triazabicyclo[4.4.0]dec-9-ene Synonym
- 1,5,7-Triazabicyclo[4.4.0]dec-5-ene Synonym
- 2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine Synonym
- 1,5,7-Triazabicyclo[4.4.0]deca-5-ene Synonym
- TBD Synonym
- 1H,2H,3H,4H,6H,7H,8H-[1,3]Diazino[1,2-a]pyrimidine Synonym
- Triazabicyclodecene Synonym
- 3,4,6,7,8,9-Hexahydro-2H-pyrimido[1,2-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.202 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triazabicyclodecene | CAS Common Chemistry |
| Canonical SMILES | N1=C2NCCCN2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FVKFHMNJTHKMRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | 1,5,7-Triazabicyclo[4.4.0]dec-5-ene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.630000000000003 Ų | RDKit |
| 27.63 Ų | RDKit | |
| 27.4 Ų | chempirical lib | |
| LogP | 0.0414000000000001 | RDKit |
| 0.0414 | RDKit | |
| Molar Refractivity | 41.111700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 139.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N3.
