chempirical

2,7-Dinitro-9-fluorenone

C13H6N2O5CAS 31551-45-8270.20 g/mol

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ON+OO−N+OO−
KetoneNitro

Properties

Molecular formula
C13H6N2O5
Molar mass
270.20 g/mol
Exact mass
270.0277 Da
Melting point
292–295 °C
Water solubility
< 100 mg/L (17.8 °C)
logP
2.71Crippen estimate
Polar surface area
103.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
31551-45-8
SMILES
O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey
HDVGAFBXTXDYIB-UHFFFAOYSA-N
InChI
InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H

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Names and synonyms

6 names
  • 9H-Fluoren-9-one, 2,7-dinitro-
  • Fluoren-9-one, 2,7-dinitro-
  • 2,7-Dinitro-9H-fluoren-9-one
  • 2,7-Dinitrofluorenone
  • 9-Oxo-2,7-dinitrofluorene
  • NSC 86561

Work with 2,7-Dinitro-9-fluorenone

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

Trinitrofluorenone129-79-372 % similar 4,4'-Dinitrodiphenic acid20246-81-568 % similar 2,4,5,7-Tetranitro-9-fluorenone746-53-257 % similar 4-Nitrophthalic anhydride5466-84-256 % similar 4-Nitrophthalic acid610-27-556 % similar 3,3′-Dinitrobenzophenone21222-05-954 % similar 6-Nitrophthalide610-93-554 % similar 2-Amino-5-nitrobenzophenone1775-95-754 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook