chempirical

Plumbagin

C11H8O3CAS 481-42-5188.18 g/mol

Open in Covalent MOL file
OOHO
AlkeneKetonePhenol

Properties

Molecular formula
C11H8O3
Molar mass
188.18 g/mol
Exact mass
188.0473 Da
Density
1.38 g/mL
Melting point
78.5 °C
Boiling point
70–90 °C
logP
1.72Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
481-42-5
SMILES
CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey
VCMMXZQDRFWYSE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

Weigh it out

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

Names and synonyms

11 names
  • 1,4-Naphthalenedione, 5-hydroxy-2-methyl-
  • 1,4-Naphthoquinone, 5-hydroxy-2-methyl-
  • 5-Hydroxy-2-methyl-1,4-naphthalenedione
  • 5-Hydroxy-2-methyl-1,4-naphthoquinone
  • 2-Methyl-5-hydroxy-1,4-naphthoquinone
  • Plumbagine
  • Plumbagone
  • 2-Methyljuglone
  • NSC 236613
  • NSC 688284
  • 2-Methyl-5-hydroxy-1,4-naphthalenedione

Work with Plumbagin

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Menadione58-27-559 % similar Juglone481-39-055 % similar Anthrarufin117-12-445 % similar 1,8-Dihydroxyanthraquinone117-10-244 % similar Deoxyshikonin43043-74-942 % similar 1-Hydroxyanthraquinone129-43-141 % similar 3-Hydroxyphthalic anhydride37418-88-540 % similar 2'-Hydroxyacetophenone104809-67-840 % similar

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

Same formula

6-Hydroxy-2-naphthoic acid16712-64-4 2-Hydroxy-1-naphthoic acid2283-08-1 6-Hydroxy-1-naphthoic acid2437-17-4 3-Acetylcoumarin3949-36-8 1-Hydroxy-2-naphthoic acid86-48-6 3-Hydroxy-2-naphthoic acid92-70-6

Elsewhere

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