1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one

C10H7BrO2 — CID 105108267

IUPAC1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C10H7BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h1,4-6H,2H3
InChIKeyMMRDXOIJQXRQEF-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.27
Rot. Bonds2

About 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one

1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one (PubChem CID 105108267) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
PubChem CID105108267
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Name1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C10H7BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h1,4-6H,2H3
InChIKeyMMRDXOIJQXRQEF-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
CID 105105211
2-bromo-N-[(2R)-1-hydroxypent-4-yn-2-yl]-5-methoxybenzamide
CID 125419756
1-(2-bromo-4,6-dimethoxyphenyl)prop-2-yn-1-one
CID 142747648

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one (CID 105108267) is 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one is C#CC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is MMRDXOIJQXRQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h1,4-6H,2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one?
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 239.07 g/mol, XLogP of 2.27, 2 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)prop-2-yn-1-one is sourced from PubChem (CID 105108267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).