chempirical

Herniarin

C10H8O3CAS 531-59-9176.17 g/mol

Open in Covalent MOL file
OOO
Ether

Properties

Molecular formula
C10H8O3
Molar mass
176.17 g/mol
Exact mass
176.0473 Da
Melting point
117–118 °C
Boiling point
130 °C (at 0.02 Torr)
logP
1.80Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
531-59-9
SMILES
COc1ccc2ccc(=O)oc2c1
InChIKey
LIIALPBMIOVAHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

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Names and synonyms

11 names
  • 2H-1-Benzopyran-2-one, 7-methoxy-
  • Coumarin, 7-methoxy-
  • Umbelliferone, methyl ether
  • 7-Methoxy-2H-1-benzopyran-2-one
  • Ayapanin
  • 7-Methoxycoumarin
  • Methylumbelliferone
  • NSC 404559
  • 7-Methoxychromen-2-one
  • Gerniarin
  • 7-Methoxy-2H-chromen-2-one

Work with Herniarin

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

Scoparone120-08-170 % similar 7-Ethoxycoumarin31005-02-464 % similar Isoscopoletin776-86-361 % similar Scopoletin92-61-561 % similar Citropten487-06-959 % similar 7-Methoxy-4-methylcoumarin2555-28-458 % similar 7-Methylcoumarin2445-83-256 % similar Daphnoretin2034-69-755 % similar

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

Same formula

Phenylsuccinic anhydride1131-15-3 2-Formylcinnamic acid130036-17-8 4-Hydroxy-6-methylcoumarin13252-83-0 3-(4-Formylphenyl)-2-propenoic acid23359-08-2 6-Hydroxy-4-methylcoumarin2373-31-1 3-Oxo-1-indancarboxylic acid29427-69-8 4-Oxo-4-phenyl-2-butenoic acid583-06-2 4-Methylumbelliferone90-33-5

Elsewhere

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