7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one

C14H13BrO3 — CID 12952274

IUPAC7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOC1CCc2oc3ccc(Br)cc3c(=O)c2C1
InChIInChI=1S/C14H13BrO3/c1-17-9-3-5-13-11(7-9)14(16)10-6-8(15)2-4-12(10)18-13/h2,4,6,9H,3,5,7H2,1H3
InChIKeyLHJLAOLAINQYMV-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.06
Rot. Bonds1

About 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one

7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 12952274) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID12952274
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOC1CCc2oc3ccc(Br)cc3c(=O)c2C1
InChIInChI=1S/C14H13BrO3/c1-17-9-3-5-13-11(7-9)14(16)10-6-8(15)2-4-12(10)18-13/h2,4,6,9H,3,5,7H2,1H3
InChIKeyLHJLAOLAINQYMV-UHFFFAOYSA-N
XLogP3.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one (CID 12952274) is 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one is COC1CCc2oc3ccc(Br)cc3c(=O)c2C1.
What is the InChIKey of 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is LHJLAOLAINQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-17-9-3-5-13-11(7-9)14(16)10-6-8(15)2-4-12(10)18-13/h2,4,6,9H,3,5,7H2,1H3.
What are the key properties of 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one?
7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 309.16 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methoxy-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 12952274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).