2,7-diazaspiro[4.4]nonan-3-one
- Iupac Name：2,7-diazaspiro[4.4]nonan-3-one
- CAS No.: 1226550-00-0
- Molecular Weight：140.18298
- Modify Date.: 2022-11-24 14:02
1. Names and Identifiers
- 1.1 Name
- 2,7-diazaspiro[4.4]nonan-3-one
- 1.2 CAS No.
- 1226550-00-0
- 1.3 CID
- 23111903
- 1.4 Molecular Formula
- C7H12N2O (isomer)
- 1.5 Inchi
- InChI=1S/C7H12N2O/c10-6-3-7(5-9-6)1-2-8-4-7/h8H,1-5H2,(H,9,10)
- 1.6 InChIkey
- WIGUNJUDINBXPD-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1CNCC12CC(=O)NC2
- 1.8 Isomers Smiles
- C1CNCC12CC(=O)NC2
2. Properties
- 2.1 Density
- 1.2±0.1 g/cm3
- 2.1 Boiling point
- 352.9±35.0 °C at 760 mmHg
- 2.1 Refractive index
- 1.542
- 2.1 Flash Point
- 174.5±26.1 °C
- 2.1 PSA
- 44.62000
- 2.1 logP
- -1.46
3. Computational chemical data
- Molecular Weight: 140.18298g/mol
- Molecular Formula: C7H12N2O
- Compound Is Canonicalized: True
- XLogP3-AA: -0.9
- Exact Mass: 140.094963011
- Monoisotopic Mass: 140.094963011
- Complexity: 169
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 41.1
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBjIAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAQAAAADgDBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAAcAQALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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5. Realated Product Infomation
![2,7-diazaspiro[4.4]nonan-3-one structure](http://structimg.guidechem.com/7/7/604566.png)
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