8-bromo-5-fluoro-3,4-dihydrochromen-2-one

C9H6BrFO2 — CID 83397294

IUPAC8-bromo-5-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1CCc2c(F)ccc(Br)c2O1
InChIInChI=1S/C9H6BrFO2/c10-6-2-3-7(11)5-1-4-8(12)13-9(5)6/h2-3H,1,4H2
InChIKeyJDIZSMBXHHPIGL-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.44
Rot. Bonds

About 8-bromo-5-fluoro-3,4-dihydrochromen-2-one

8-bromo-5-fluoro-3,4-dihydrochromen-2-one (PubChem CID 83397294) has the molecular formula C9H6BrFO2 and a molecular weight of 245.05 g/mol. Its IUPAC name is 8-bromo-5-fluoro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-bromo-5-fluoro-3,4-dihydrochromen-2-one
PubChem CID83397294
Molecular FormulaC9H6BrFO2
Molecular Weight245.05 g/mol
Exact Mass243.95
IUPAC Name8-bromo-5-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1CCc2c(F)ccc(Br)c2O1
InChIInChI=1S/C9H6BrFO2/c10-6-2-3-7(11)5-1-4-8(12)13-9(5)6/h2-3H,1,4H2
InChIKeyJDIZSMBXHHPIGL-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-fluoro-3,4-dihydrochromen-2-one?
The IUPAC name of 8-bromo-5-fluoro-3,4-dihydrochromen-2-one (CID 83397294) is 8-bromo-5-fluoro-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-bromo-5-fluoro-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-bromo-5-fluoro-3,4-dihydrochromen-2-one is O=C1CCc2c(F)ccc(Br)c2O1.
What is the InChIKey of 8-bromo-5-fluoro-3,4-dihydrochromen-2-one?
The InChIKey is JDIZSMBXHHPIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO2/c10-6-2-3-7(11)5-1-4-8(12)13-9(5)6/h2-3H,1,4H2.
What are the key properties of 8-bromo-5-fluoro-3,4-dihydrochromen-2-one?
8-bromo-5-fluoro-3,4-dihydrochromen-2-one has a molecular weight of 245.05 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-fluoro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 83397294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).