6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one

C11H9ClO4 — CID 54678507

IUPAC6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1CCO
InChIInChI=1S/C11H9ClO4/c12-6-1-2-9-8(5-6)10(14)7(3-4-13)11(15)16-9/h1-2,5,13-14H,3-4H2
InChIKeyYNEKGPGPHMVDFO-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.69
Rot. Bonds2

About 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one

6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one (PubChem CID 54678507) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
PubChem CID54678507
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1CCO
InChIInChI=1S/C11H9ClO4/c12-6-1-2-9-8(5-6)10(14)7(3-4-13)11(15)16-9/h1-2,5,13-14H,3-4H2
InChIKeyYNEKGPGPHMVDFO-UHFFFAOYSA-N
XLogP1.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one?
The IUPAC name of 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one (CID 54678507) is 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1CCO.
What is the InChIKey of 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one?
The InChIKey is YNEKGPGPHMVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c12-6-1-2-9-8(5-6)10(14)7(3-4-13)11(15)16-9/h1-2,5,13-14H,3-4H2.
What are the key properties of 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one?
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one has a molecular weight of 240.64 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one is sourced from PubChem (CID 54678507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).