1-(5-bromo-2-methylphenyl)hex-4-yn-1-one

C13H13BrO — CID 115801638

IUPAC1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H13BrO/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2/h7-9H,5-6H2,1-2H3
InChIKeySPWMLCKERSYWLK-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.74
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one

1-(5-bromo-2-methylphenyl)hex-4-yn-1-one (PubChem CID 115801638) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
PubChem CID115801638
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H13BrO/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2/h7-9H,5-6H2,1-2H3
InChIKeySPWMLCKERSYWLK-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(5-bromo-2-methylphenyl)pentane-1,4-dione
CID 83556651
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
CID 107967788
1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one
CID 131150840
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
CID 107944754
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
2,4-dibromo-N-pent-3-ynylbenzamide
CID 104581244
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412124
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one?
The IUPAC name of 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one (CID 115801638) is 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one is CC#CCCC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one?
The InChIKey is SPWMLCKERSYWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2/h7-9H,5-6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one?
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one has a molecular weight of 265.15 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)hex-4-yn-1-one is sourced from PubChem (CID 115801638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).