chempirical

5-Nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

C12H5NO5CAS 3027-38-1243.17 g/mol

Open in Covalent MOL file
OOON+OO−
Acid anhydrideNitro

Properties

Molecular formula
C12H5NO5
Molar mass
243.17 g/mol
Exact mass
243.0168 Da
Melting point
247–248 °C
logP
2.06Crippen estimate
Polar surface area
86.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Identifiers

CAS number
3027-38-1
SMILES
O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChIKey
FLFLZYYDLIKGJQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-nitro-
  • Naphthalic anhydride, 3-nitro-
  • 3-Nitro-1,8-naphthalic anhydride
  • 3-Nitro-1,8-naphthalenedicarboxylic anhydride
  • 3-Nitro-1,8-naphthalic acid anhydride
  • 3-Nitronaphthalic anhydride
  • YY 187
  • NSC 32326
  • 5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione

Work with 5-Nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

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

4-Nitrophthalic anhydride5466-84-259 % similar 1,8-Naphthalic anhydride81-84-557 % similar 2,3-Naphthalenedicarboxylic anhydride716-39-246 % similar Dimethyl 4-nitrophthalate610-22-045 % similar Methyl 2-chloro-5-nitrobenzoate6307-82-044 % similar 6-Nitrophthalide610-93-544 % similar Methyl 3-nitrobenzoate618-95-144 % similar 2-Nitronaphthalene581-89-543 % similar

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

Elsewhere

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