chempirical

1-Nitropyrene

C16H9NO2CAS 5522-43-0247.25 g/mol

Open in Covalent MOL file
ON+O−
Nitro

Properties

Molecular formula
C16H9NO2
Molar mass
247.25 g/mol
Exact mass
247.0633 Da
Melting point
155 °C
logP
4.49Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
5522-43-0
SMILES
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIKey
ALRLPDGCPYIVHP-UHFFFAOYSA-N
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

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Names and synonyms

3 names
  • Pyrene, 1-nitro-
  • 3-Nitropyrene
  • NSC 81340

Work with 1-Nitropyrene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,8-Dinitronaphthalene602-38-063 % similar 1-Nitronaphthalene86-57-759 % similar 1,5-Dinitronaphthalene605-71-057 % similar 5-Nitroacenaphthene602-87-956 % similar 2-Nitro-1-naphthalenol607-24-951 % similar 5-Nitroisoquinoline607-32-950 % similar 1,2-Dinitrobenzene528-29-047 % similar 4-Nitro-1-naphthol605-62-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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