6-bromo-4-hydroxychromen-2-one

C9H5BrO3 — CID 54691404

IUPAC6-bromo-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKeyKNMCTCABMSGXGR-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.26
Rot. Bonds

About 6-bromo-4-hydroxychromen-2-one

6-bromo-4-hydroxychromen-2-one (PubChem CID 54691404) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 6-bromo-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-bromo-4-hydroxychromen-2-one
PubChem CID54691404
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name6-bromo-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKeyKNMCTCABMSGXGR-UHFFFAOYSA-N
XLogP2.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxychromen-2-one?
The IUPAC name of 6-bromo-4-hydroxychromen-2-one (CID 54691404) is 6-bromo-4-hydroxychromen-2-one.
What is the SMILES notation for 6-bromo-4-hydroxychromen-2-one?
The canonical SMILES for 6-bromo-4-hydroxychromen-2-one is O=c1cc(O)c2cc(Br)ccc2o1.
What is the InChIKey of 6-bromo-4-hydroxychromen-2-one?
The InChIKey is KNMCTCABMSGXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H.
What are the key properties of 6-bromo-4-hydroxychromen-2-one?
6-bromo-4-hydroxychromen-2-one has a molecular weight of 241.04 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxychromen-2-one is sourced from PubChem (CID 54691404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).