2,4-dibromo-1,3-dihydroxyxanthen-9-one

C13H6Br2O4 — CID 139085816

IUPAC2,4-dibromo-1,3-dihydroxyxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Br)c(O)c(Br)c(O)c12
InChIInChI=1S/C13H6Br2O4/c14-8-11(17)7-10(16)5-3-1-2-4-6(5)19-13(7)9(15)12(8)18/h1-4,17-18H
InChIKeyJCQNWZIQWHXWMM-UHFFFAOYSA-N
MW386.00 g/mol
LogP3.88
Rot. Bonds

About 2,4-dibromo-1,3-dihydroxyxanthen-9-one

2,4-dibromo-1,3-dihydroxyxanthen-9-one (PubChem CID 139085816) has the molecular formula C13H6Br2O4 and a molecular weight of 386.00 g/mol. Its IUPAC name is 2,4-dibromo-1,3-dihydroxyxanthen-9-one.

Molecular Properties

Compound Name2,4-dibromo-1,3-dihydroxyxanthen-9-one
PubChem CID139085816
Molecular FormulaC13H6Br2O4
Molecular Weight386.00 g/mol
Exact Mass383.86
IUPAC Name2,4-dibromo-1,3-dihydroxyxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Br)c(O)c(Br)c(O)c12
InChIInChI=1S/C13H6Br2O4/c14-8-11(17)7-10(16)5-3-1-2-4-6(5)19-13(7)9(15)12(8)18/h1-4,17-18H
InChIKeyJCQNWZIQWHXWMM-UHFFFAOYSA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.00
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1,3-dihydroxyxanthen-9-one?
The IUPAC name of 2,4-dibromo-1,3-dihydroxyxanthen-9-one (CID 139085816) is 2,4-dibromo-1,3-dihydroxyxanthen-9-one.
What is the SMILES notation for 2,4-dibromo-1,3-dihydroxyxanthen-9-one?
The canonical SMILES for 2,4-dibromo-1,3-dihydroxyxanthen-9-one is O=c1c2ccccc2oc2c(Br)c(O)c(Br)c(O)c12.
What is the InChIKey of 2,4-dibromo-1,3-dihydroxyxanthen-9-one?
The InChIKey is JCQNWZIQWHXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2O4/c14-8-11(17)7-10(16)5-3-1-2-4-6(5)19-13(7)9(15)12(8)18/h1-4,17-18H.
What are the key properties of 2,4-dibromo-1,3-dihydroxyxanthen-9-one?
2,4-dibromo-1,3-dihydroxyxanthen-9-one has a molecular weight of 386.00 g/mol, XLogP of 3.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1,3-dihydroxyxanthen-9-one is sourced from PubChem (CID 139085816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).