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1,5-Diazabicyclo(4.3.0)Non-5-Ene
CAS: 3001-72-7 | C7H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3001-72-7
Molecular Formula:
C7H12N2
Molecular Weight:
124.187 g/mol
Names and Synonyms:
1,5-Diazabicyclo(4.3.0)Non-5-Ene
Pyrrolo[1,2-a]pyrimidine, 2,3,4,6,7,8-hexahydro-
2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine
DBN
DBN (heterocycle)
1,5-Diazabicyclo[4.3.0]non-5-ene
1,5-Diazobicyclo[4.3.0]non-5-ene
NSC 118106
NBU
1,5-Diazabicyclo[4.3.0]nonene-5
D 1313
WS-A 201
2H,3H,4H,6H,7H,8H-Pyrrolo[1,2-a]pyrimidine
Identifiers:
SMILES:
C1CN=C2CCCN2C1
InChI:
InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.10004838399999 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 | 0 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 | 15.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8844000000000001 | RDKit |
| molecular_mass | 124.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,5-Diazabicyclo(4.3.0)non-5-ene None | Legacy Database |
| cas-boiling-point | 97-99 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | N1=C2N(CCC1)CCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SGUVLZREKBPKCE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,5-Diazabicyclo[4.3.0]non-5-ene None | Legacy Database |
| wikipedia-name | 1,5-Diazabicyclo(4.3.0)non-5-ene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.726 | RDKit |
