3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one

C9H11BrO2 — CID 11424737

IUPAC3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESO=C1CCCC2=C1CC(Br)CO2
InChIInChI=1S/C9H11BrO2/c10-6-4-7-8(11)2-1-3-9(7)12-5-6/h6H,1-5H2
InChIKeyXLQRDDNGCRHEOX-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.18
Rot. Bonds

About 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one

3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 11424737) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID11424737
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESO=C1CCCC2=C1CC(Br)CO2
InChIInChI=1S/C9H11BrO2/c10-6-4-7-8(11)2-1-3-9(7)12-5-6/h6H,1-5H2
InChIKeyXLQRDDNGCRHEOX-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one (CID 11424737) is 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one is O=C1CCCC2=C1CC(Br)CO2.
What is the InChIKey of 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is XLQRDDNGCRHEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c10-6-4-7-8(11)2-1-3-9(7)12-5-6/h6H,1-5H2.
What are the key properties of 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one?
3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 231.09 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 11424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).