1-Nitropyrene

C₁₆H₉NO₂CAS 5522-43-0247.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₉NO₂
Molar mass: 247.25 g/mol
Exact mass: 247.0633 Da
Melting point: 155 °C
Water solubility: 11.8 µg/L
logP: 4.49Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H341 Suspected of causing genetic defects22.8% of notifiers
H351 Suspected of causing cancer98.2% of notifiers

Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

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 1,4-Dinitronaphthalene6921-26-257 % similar 5-Nitroacenaphthene602-87-956 % similar 2-Nitro-1-naphthylamine607-23-851 % similar 2-Nitro-1-naphthalenol607-24-951 % similar 5-Nitroisoquinoline607-32-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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