1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one

C12H11BrO2 — CID 105100838

IUPAC1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C12H11BrO2/c1-3-4-5-12(14)10-8-9(15-2)6-7-11(10)13/h1,6-8H,4-5H2,2H3
InChIKeyXDPUOCRAQXLOBZ-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.05
Rot. Bonds4

About 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one

1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one (PubChem CID 105100838) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
PubChem CID105100838
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C12H11BrO2/c1-3-4-5-12(14)10-8-9(15-2)6-7-11(10)13/h1,6-8H,4-5H2,2H3
InChIKeyXDPUOCRAQXLOBZ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
CID 105117164
1-(2-bromo-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 61079528
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
1-(2-bromo-5-methoxyphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123568
2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
CID 125419756
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one (CID 105100838) is 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one is C#CCCC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one?
The InChIKey is XDPUOCRAQXLOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-3-4-5-12(14)10-8-9(15-2)6-7-11(10)13/h1,6-8H,4-5H2,2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one?
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one has a molecular weight of 267.12 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one is sourced from PubChem (CID 105100838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).