1-(1,3-Dioxolan-2-yl)-4-methyl-5-nitroisoquinoline
Basic information
- CAS
59261-42-6- Standard SMILES
Cc1cnc(C2OCCO2)c2cccc([N+](=O)[O-])c12- InChIKey
MPPBGGVPUGGSPX-UHFFFAOYSA-N- Molecular formula
- C13H12N2O4
- Average molar mass
- 260.24 g/mol
- Monoisotopic mass
- 260.07970687
Names & identifiers
- Preferred name
- 1-(1,3-Dioxolan-2-yl)-4-methyl-5-nitroisoquinoline
- IUPAC
- 1-(1,3-dioxolan-2-yl)-4-methyl-5-nitroisoquinoline
Names & synonyms
MLS00311553459261-42-61-(1,3-dioxolan-2-yl)-4-methyl-5-nitroisoquinolineNSC281730CHEMBL2360591DTXSID60314256NSC-281730SMR001831109
Database identifiers
- CAS
59261-42-6- PubChem CID
- 323008
- DTXSID
DTXSID60314256- ChEMBL
CHEMBL2360591
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 77.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 340
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Compound notes
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