8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one

C16H8BrNO3 — CID 162359740

IUPAC8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one
SMILESC#Cc1nc(-c2cc(=O)c3cccc(Br)c3o2)ccc1O
InChIInChI=1S/C16H8BrNO3/c1-2-11-13(19)7-6-12(18-11)15-8-14(20)9-4-3-5-10(17)16(9)21-15/h1,3-8,19H
InChIKeyGWUSYAPEQIHKLB-UHFFFAOYSA-N
MW342.15 g/mol
LogP3.30
Rot. Bonds1

About 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one

8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one (PubChem CID 162359740) has the molecular formula C16H8BrNO3 and a molecular weight of 342.15 g/mol. Its IUPAC name is 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one.

Molecular Properties

Compound Name8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one
PubChem CID162359740
Molecular FormulaC16H8BrNO3
Molecular Weight342.15 g/mol
Exact Mass340.97
IUPAC Name8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one
SMILESC#Cc1nc(-c2cc(=O)c3cccc(Br)c3o2)ccc1O
InChIInChI=1S/C16H8BrNO3/c1-2-11-13(19)7-6-12(18-11)15-8-14(20)9-4-3-5-10(17)16(9)21-15/h1,3-8,19H
InChIKeyGWUSYAPEQIHKLB-UHFFFAOYSA-N
XLogP3.30
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one?
The IUPAC name of 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one (CID 162359740) is 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one.
What is the SMILES notation for 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one?
The canonical SMILES for 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one is C#Cc1nc(-c2cc(=O)c3cccc(Br)c3o2)ccc1O.
What is the InChIKey of 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one?
The InChIKey is GWUSYAPEQIHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO3/c1-2-11-13(19)7-6-12(18-11)15-8-14(20)9-4-3-5-10(17)16(9)21-15/h1,3-8,19H.
What are the key properties of 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one?
8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one has a molecular weight of 342.15 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(6-ethynyl-5-hydroxy-2-pyridinyl)chromen-4-one is sourced from PubChem (CID 162359740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).