7-bromo-1,2,5,8-tetrahydroxanthen-9-one

C13H11BrO2 — CID 123237461

IUPAC7-bromo-1,2,5,8-tetrahydroxanthen-9-one
SMILESO=c1c2c(oc3c1CC(Br)=CC3)C=CCC2
InChIInChI=1S/C13H11BrO2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h2,4-5H,1,3,6-7H2
InChIKeyGKIHMXPJDAMFNT-UHFFFAOYSA-N
MW279.13 g/mol
LogP2.98
Rot. Bonds

About 7-bromo-1,2,5,8-tetrahydroxanthen-9-one

7-bromo-1,2,5,8-tetrahydroxanthen-9-one (PubChem CID 123237461) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 7-bromo-1,2,5,8-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name7-bromo-1,2,5,8-tetrahydroxanthen-9-one
PubChem CID123237461
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name7-bromo-1,2,5,8-tetrahydroxanthen-9-one
SMILESO=c1c2c(oc3c1CC(Br)=CC3)C=CCC2
InChIInChI=1S/C13H11BrO2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h2,4-5H,1,3,6-7H2
InChIKeyGKIHMXPJDAMFNT-UHFFFAOYSA-N
XLogP2.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2,5,8-tetrahydroxanthen-9-one?
The IUPAC name of 7-bromo-1,2,5,8-tetrahydroxanthen-9-one (CID 123237461) is 7-bromo-1,2,5,8-tetrahydroxanthen-9-one.
What is the SMILES notation for 7-bromo-1,2,5,8-tetrahydroxanthen-9-one?
The canonical SMILES for 7-bromo-1,2,5,8-tetrahydroxanthen-9-one is O=c1c2c(oc3c1CC(Br)=CC3)C=CCC2.
What is the InChIKey of 7-bromo-1,2,5,8-tetrahydroxanthen-9-one?
The InChIKey is GKIHMXPJDAMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h2,4-5H,1,3,6-7H2.
What are the key properties of 7-bromo-1,2,5,8-tetrahydroxanthen-9-one?
7-bromo-1,2,5,8-tetrahydroxanthen-9-one has a molecular weight of 279.13 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2,5,8-tetrahydroxanthen-9-one is sourced from PubChem (CID 123237461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).