6-bromo-2,3-dihydrochromen-4-one

C9H7BrO2 — CID 4197451

IUPAC6-bromo-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(Br)cc21
InChIInChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKeyPFLPVOXSUCCZDH-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.41
Rot. Bonds

About 6-bromo-2,3-dihydrochromen-4-one

6-bromo-2,3-dihydrochromen-4-one (PubChem CID 4197451) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 6-bromo-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2,3-dihydrochromen-4-one
PubChem CID4197451
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name6-bromo-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(Br)cc21
InChIInChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKeyPFLPVOXSUCCZDH-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2,3-dihydrochromen-4-one (CID 4197451) is 6-bromo-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,3-dihydrochromen-4-one?
The InChIKey is PFLPVOXSUCCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2.
What are the key properties of 6-bromo-2,3-dihydrochromen-4-one?
6-bromo-2,3-dihydrochromen-4-one has a molecular weight of 227.06 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydrochromen-4-one is sourced from PubChem (CID 4197451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).