3,6,8-tribromo-7-hydroxychromen-2-one

C9H3Br3O3 — CID 24799081

IUPAC3,6,8-tribromo-7-hydroxychromen-2-one
SMILESO=c1oc2c(Br)c(O)c(Br)cc2cc1Br
InChIInChI=1S/C9H3Br3O3/c10-4-1-3-2-5(11)9(14)15-8(3)6(12)7(4)13/h1-2,13H
InChIKeyNILSSGIDSAQCBO-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.79
Rot. Bonds

About 3,6,8-tribromo-7-hydroxychromen-2-one

3,6,8-tribromo-7-hydroxychromen-2-one (PubChem CID 24799081) has the molecular formula C9H3Br3O3 and a molecular weight of 398.83 g/mol. Its IUPAC name is 3,6,8-tribromo-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3,6,8-tribromo-7-hydroxychromen-2-one
PubChem CID24799081
Molecular FormulaC9H3Br3O3
Molecular Weight398.83 g/mol
Exact Mass395.76
IUPAC Name3,6,8-tribromo-7-hydroxychromen-2-one
SMILESO=c1oc2c(Br)c(O)c(Br)cc2cc1Br
InChIInChI=1S/C9H3Br3O3/c10-4-1-3-2-5(11)9(14)15-8(3)6(12)7(4)13/h1-2,13H
InChIKeyNILSSGIDSAQCBO-UHFFFAOYSA-N
XLogP3.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6,8-tribromo-7-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6,8-tribromo-7-hydroxychromen-2-one?
The IUPAC name of 3,6,8-tribromo-7-hydroxychromen-2-one (CID 24799081) is 3,6,8-tribromo-7-hydroxychromen-2-one.
What is the SMILES notation for 3,6,8-tribromo-7-hydroxychromen-2-one?
The canonical SMILES for 3,6,8-tribromo-7-hydroxychromen-2-one is O=c1oc2c(Br)c(O)c(Br)cc2cc1Br.
What is the InChIKey of 3,6,8-tribromo-7-hydroxychromen-2-one?
The InChIKey is NILSSGIDSAQCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br3O3/c10-4-1-3-2-5(11)9(14)15-8(3)6(12)7(4)13/h1-2,13H.
What are the key properties of 3,6,8-tribromo-7-hydroxychromen-2-one?
3,6,8-tribromo-7-hydroxychromen-2-one has a molecular weight of 398.83 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-tribromo-7-hydroxychromen-2-one is sourced from PubChem (CID 24799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).