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Molecule
1,5-Diazabicyclo(4.3.0)Non-5-Ene
CAS: 3001-72-7 · C7H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3001-72-7
- Molecular Formula
- C7H12N2
- Molecular Mass
- 124.19 g/mol
Identifiers
CAS Registry Number
3001-72-7
SMILES
C1CN=C2CCCN2C1
InChI Key
SGUVLZREKBPKCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
Names and Synonyms
- 1,5-Diazabicyclo(4.3.0)Non-5-Ene Synonym
- Pyrrolo[1,2-a]pyrimidine, 2,3,4,6,7,8-hexahydro- Synonym
- 2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine Synonym
- DBN Synonym
- DBN (heterocycle) Synonym
- 1,5-Diazabicyclo[4.3.0]non-5-ene Synonym
- 1,5-Diazobicyclo[4.3.0]non-5-ene Synonym
- NSC 118106 Synonym
- NBU Synonym
- 1,5-Diazabicyclo[4.3.0]nonene-5 Synonym
- D 1313 Synonym
- WS-A 201 Synonym
- 2H,3H,4H,6H,7H,8H-Pyrrolo[1,2-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.19 g/mol | CAS Common Chemistry |
| 124.187 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,5-Diazabicyclo(4.3.0)non-5-ene | CAS Common Chemistry |
| Canonical SMILES | N1=C2N(CCC1)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SGUVLZREKBPKCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Diazabicyclo[4.3.0]non-5-ene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| 15.37 Ų | chempirical lib | |
| LogP | 0.8844000000000001 | RDKit |
| 0.8844 | RDKit | |
| Molar Refractivity | 37.726 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 124.10004838399999 g/mol | RDKit |
| Boiling Point | 97-99 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 124.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2.
