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Molecule
1,4-Diazacycloheptane
CAS: 505-66-8 · C5H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-66-8
- Molecular Formula
- C5H12N2
- Molecular Mass
- 100.17 g/mol
Identifiers
CAS Registry Number
505-66-8
SMILES
C1CNCCNC1
InChI Key
FQUYSHZXSKYCSY-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
Names and Synonyms
- 1,4-Diazacycloheptane Synonym
- 1H-1,4-Diazepine, hexahydro- Synonym
- Hexahydro-1H-1,4-diazepine Synonym
- 1,4-Diazacycloheptane Synonym
- Hexahydro-1,4-diazepine Synonym
- Homopiperazine Synonym
- Trimethyleneethylenediamine Synonym
- Perhydro-1,4-diazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.17 g/mol | CAS Common Chemistry |
| 100.165 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Diazacycloheptane | CAS Common Chemistry |
| Boiling Point | 168-170 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FQUYSHZXSKYCSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Homopiperazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.43069999999999986 | RDKit |
| -0.4307 | RDKit | |
| Molar Refractivity | 30.35639999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.10004838399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 = 100.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2.
