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1,4-Diazacycloheptane
CAS: 505-66-8 | C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-66-8
Molecular Formula:
C5H12N2
Molecular Weight:
100.165 g/mol
Names and Synonyms:
1,4-Diazacycloheptane
1H-1,4-Diazepine, hexahydro-
Hexahydro-1H-1,4-diazepine
1,4-Diazacycloheptane
Hexahydro-1,4-diazepine
Homopiperazine
Trimethyleneethylenediamine
Perhydro-1,4-diazepine
Identifiers:
SMILES:
C1CNCCNC1
InChI:
InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4-Diazacycloheptane None | Legacy Database |
| cas-boiling-point | 168-170 °C None | Legacy Database |
| cas-canonical-smile | N1CCNCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FQUYSHZXSKYCSY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | Homopiperazine None | Legacy Database |
| wikipedia-name | 1,4-Diazacycloheptane None | Legacy Database |
| LogP | -0.43069999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 24.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.35639999999999 | RDKit |
