3-acetyl-8-bromo-6-chlorochromen-2-one

C11H6BrClO3 — CID 56642649

IUPAC3-acetyl-8-bromo-6-chlorochromen-2-one
SMILESCC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C11H6BrClO3/c1-5(14)8-3-6-2-7(13)4-9(12)10(6)16-11(8)15/h2-4H,1H3
InChIKeyAXGMOTRSYFBQBG-UHFFFAOYSA-N
MW301.52 g/mol
LogP3.41
Rot. Bonds1

About 3-acetyl-8-bromo-6-chlorochromen-2-one

3-acetyl-8-bromo-6-chlorochromen-2-one (PubChem CID 56642649) has the molecular formula C11H6BrClO3 and a molecular weight of 301.52 g/mol. Its IUPAC name is 3-acetyl-8-bromo-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-6-chlorochromen-2-one
PubChem CID56642649
Molecular FormulaC11H6BrClO3
Molecular Weight301.52 g/mol
Exact Mass299.92
IUPAC Name3-acetyl-8-bromo-6-chlorochromen-2-one
SMILESCC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C11H6BrClO3/c1-5(14)8-3-6-2-7(13)4-9(12)10(6)16-11(8)15/h2-4H,1H3
InChIKeyAXGMOTRSYFBQBG-UHFFFAOYSA-N
XLogP3.41
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 3-acetyl-8-bromo-6-chlorochromen-2-one?
The IUPAC name of 3-acetyl-8-bromo-6-chlorochromen-2-one (CID 56642649) is 3-acetyl-8-bromo-6-chlorochromen-2-one.
What is the SMILES notation for 3-acetyl-8-bromo-6-chlorochromen-2-one?
The canonical SMILES for 3-acetyl-8-bromo-6-chlorochromen-2-one is CC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of 3-acetyl-8-bromo-6-chlorochromen-2-one?
The InChIKey is AXGMOTRSYFBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClO3/c1-5(14)8-3-6-2-7(13)4-9(12)10(6)16-11(8)15/h2-4H,1H3.
What are the key properties of 3-acetyl-8-bromo-6-chlorochromen-2-one?
3-acetyl-8-bromo-6-chlorochromen-2-one has a molecular weight of 301.52 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-6-chlorochromen-2-one is sourced from PubChem (CID 56642649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).