3-Nitrocinnoline
Basic information
- CAS
21905-82-8- Standard SMILES
O=[N+]([O-])c1cc2ccccc2nn1- InChIKey
HYZQJOVSKFXLGC-UHFFFAOYSA-N- Molecular formula
- C8H5N3O2
- Average molar mass
- 175.14 g/mol
- Monoisotopic mass
- 175.03817641
Names & identifiers
- Preferred name
- 3-Nitrocinnoline
- IUPAC
- 3-nitrocinnoline
- English name
- 3-Nitrocinnoline
- Molecular formula
- C8H5N3O2
- Molecular weight
- 175.14
Names & synonyms
3-nitrocinnoline21905-82-8DTXSID30282312RefChem:281339DTXCID90233466Cinnoline, 3-nitro-3-nitro-cinnolineNSC25399SCHEMBL11311982NSC-25399DS-001171
Database identifiers
- CAS
21905-82-8- PubChem CID
- 230474
- DTXSID
DTXSID30282312- Nikkaji
- J1.605.951J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
LogP0.73
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Related reactions
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Compound notes
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