1-Nitropyren-5-ol

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Basic information

CAS: 91254-97-6
Standard SMILES: O=[N+]([O-])c1ccc2cc(O)c3cccc4ccc1c2c43
InChIKey: JIJLUTYMYCGIPG-UHFFFAOYSA-N
Molecular formula: C16H9NO3
Average molar mass: 263.25 g/mol
Monoisotopic mass: 263.05824315

Names & identifiers

Preferred name: 1-Nitropyren-5-ol
IUPAC: 8-nitropyren-4-ol

Names & synonyms

1-Nitropyren-5-ol8-Nitro-4-pyrenol4-Pyrenol, 8-nitro-91254-97-6M331G5544RCCRIS 79768-nitropyren-4-olUNII-M331G5544RSCHEMBL7998423DTXSID20238464Q27283416

Database identifiers

CAS: 91254-97-6
PubChem CID: 150330
DTXSID: DTXSID20238464
UNII: M331G5544R

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: 0
Complexity: 407

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Compound notes

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