1-(4-bromophenoxy)hexan-2-one

C12H15BrO2 — CID 162197301

IUPAC1-(4-bromophenoxy)hexan-2-one
SMILESCCCCC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyZRCNUXOBQWHZIU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.59
Rot. Bonds6

About 1-(4-bromophenoxy)hexan-2-one

1-(4-bromophenoxy)hexan-2-one (PubChem CID 162197301) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(4-bromophenoxy)hexan-2-one.

Molecular Properties

Compound Name1-(4-bromophenoxy)hexan-2-one
PubChem CID162197301
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(4-bromophenoxy)hexan-2-one
SMILESCCCCC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyZRCNUXOBQWHZIU-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)hexan-2-one?
The IUPAC name of 1-(4-bromophenoxy)hexan-2-one (CID 162197301) is 1-(4-bromophenoxy)hexan-2-one.
What is the SMILES notation for 1-(4-bromophenoxy)hexan-2-one?
The canonical SMILES for 1-(4-bromophenoxy)hexan-2-one is CCCCC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)hexan-2-one?
The InChIKey is ZRCNUXOBQWHZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-(4-bromophenoxy)hexan-2-one?
1-(4-bromophenoxy)hexan-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)hexan-2-one is sourced from PubChem (CID 162197301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).