3,5-Hexadiyn-2-ol, 6-(4,5-dinitro-1-naphthalenyl)-2-methyl-
Basic information
- CAS
90101-66-9- Standard SMILES
CC(C)(O)C#CC#Cc1ccc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12- InChIKey
WYDKHXOJSACFPS-UHFFFAOYSA-N- Molecular formula
- C17H12N2O5
- Average molar mass
- 324.29 g/mol
- Monoisotopic mass
- 324.07462149
Names & identifiers
- Preferred name
- 3,5-Hexadiyn-2-ol, 6-(4,5-dinitro-1-naphthalenyl)-2-methyl-
- IUPAC
- 6-(4,5-dinitronaphthalen-1-yl)-2-methylhexa-3,5-diyn-2-ol
Names & synonyms
90101-66-96-(4,5-dinitronaphthalen-1-yl)-2-methylhexa-3,5-diyn-2-ol3,5-Hexadiyn-2-ol, 6-(4,5-dinitro-1-naphthalenyl)-2-methyl-DTXSID40403435
Database identifiers
- CAS
90101-66-9- PubChem CID
- 4452379
- DTXSID
DTXSID40403435
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 648
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Compound notes
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