2-(6-bromohexyl)-2,3-dihydrochromen-4-one

C15H19BrO2 — CID 175067036

IUPAC2-(6-bromohexyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(CCCCCCBr)Oc2ccccc21
InChIInChI=1S/C15H19BrO2/c16-10-6-2-1-3-7-12-11-14(17)13-8-4-5-9-15(13)18-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyHGHQIBNPTUDIOJ-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.37
Rot. Bonds6

About 2-(6-bromohexyl)-2,3-dihydrochromen-4-one

2-(6-bromohexyl)-2,3-dihydrochromen-4-one (PubChem CID 175067036) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(6-bromohexyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(6-bromohexyl)-2,3-dihydrochromen-4-one
PubChem CID175067036
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name2-(6-bromohexyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(CCCCCCBr)Oc2ccccc21
InChIInChI=1S/C15H19BrO2/c16-10-6-2-1-3-7-12-11-14(17)13-8-4-5-9-15(13)18-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyHGHQIBNPTUDIOJ-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(6-bromohexyl)-2,3-dihydrochromen-4-one (CID 175067036) is 2-(6-bromohexyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(6-bromohexyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(6-bromohexyl)-2,3-dihydrochromen-4-one is O=C1CC(CCCCCCBr)Oc2ccccc21.
What is the InChIKey of 2-(6-bromohexyl)-2,3-dihydrochromen-4-one?
The InChIKey is HGHQIBNPTUDIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c16-10-6-2-1-3-7-12-11-14(17)13-8-4-5-9-15(13)18-12/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 2-(6-bromohexyl)-2,3-dihydrochromen-4-one?
2-(6-bromohexyl)-2,3-dihydrochromen-4-one has a molecular weight of 311.22 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 175067036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).