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Molecule
7-Methyl-1,5,7-Triazabicyclo(4.4.0)Dec-5-Ene
CAS: 84030-20-6 · C8H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84030-20-6
- Molecular Formula
- C8H15N3
- Molecular Mass
- 153.23 g/mol
Identifiers
CAS Registry Number
84030-20-6
SMILES
CN1CCCN2CCCN=C12
InChI Key
OEBXWWBYZJNKRK-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3
Names and Synonyms
- 7-Methyl-1,5,7-Triazabicyclo(4.4.0)Dec-5-Ene Systematic Name
- 2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-1-methyl- Synonym
- 1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine Synonym
- 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene Synonym
- MTBD Synonym
- 1,3,4,6,7,8-Hexahydro-1-methylpyrimido[1,2-a]pyridine Synonym
- 7-Methyl-1,5,7-triazabicyclo[4.4.0]decene-5 Synonym
- 7-Methyl-1,5,7-triazabicyclo[4.4.0]deca-5-ene Synonym
- 1-Methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine Synonym
- 1-Methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine Synonym
- 1-Methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.23 g/mol | CAS Common Chemistry |
| 153.229 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-Methyl-1,5,7-triazabicyclo(4.4.0)dec-5-ene | CAS Common Chemistry |
| Canonical SMILES | N1=C2N(C)CCCN2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEBXWWBYZJNKRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.84 Ų | RDKit |
| 18.38 Ų | chempirical lib | |
| LogP | 0.3835999999999997 | RDKit |
| 0.3836 | RDKit | |
| Molar Refractivity | 45.739000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 153.12659748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 153.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N3.
