3-bromo-8-chlorochromen-4-one

C9H4BrClO2 — CID 175669775

IUPAC3-bromo-8-chlorochromen-4-one
SMILESO=c1c(Br)coc2c(Cl)cccc12
InChIInChI=1S/C9H4BrClO2/c10-6-4-13-9-5(8(6)12)2-1-3-7(9)11/h1-4H
InChIKeyOIXQSCYFARQCBR-UHFFFAOYSA-N
MW259.49 g/mol
LogP3.21
Rot. Bonds

About 3-bromo-8-chlorochromen-4-one

3-bromo-8-chlorochromen-4-one (PubChem CID 175669775) has the molecular formula C9H4BrClO2 and a molecular weight of 259.49 g/mol. Its IUPAC name is 3-bromo-8-chlorochromen-4-one.

Molecular Properties

Compound Name3-bromo-8-chlorochromen-4-one
PubChem CID175669775
Molecular FormulaC9H4BrClO2
Molecular Weight259.49 g/mol
Exact Mass257.91
IUPAC Name3-bromo-8-chlorochromen-4-one
SMILESO=c1c(Br)coc2c(Cl)cccc12
InChIInChI=1S/C9H4BrClO2/c10-6-4-13-9-5(8(6)12)2-1-3-7(9)11/h1-4H
InChIKeyOIXQSCYFARQCBR-UHFFFAOYSA-N
XLogP3.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-chlorochromen-4-one?
The IUPAC name of 3-bromo-8-chlorochromen-4-one (CID 175669775) is 3-bromo-8-chlorochromen-4-one.
What is the SMILES notation for 3-bromo-8-chlorochromen-4-one?
The canonical SMILES for 3-bromo-8-chlorochromen-4-one is O=c1c(Br)coc2c(Cl)cccc12.
What is the InChIKey of 3-bromo-8-chlorochromen-4-one?
The InChIKey is OIXQSCYFARQCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClO2/c10-6-4-13-9-5(8(6)12)2-1-3-7(9)11/h1-4H.
What are the key properties of 3-bromo-8-chlorochromen-4-one?
3-bromo-8-chlorochromen-4-one has a molecular weight of 259.49 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-chlorochromen-4-one is sourced from PubChem (CID 175669775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).