1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one

C11H9BrO3 — CID 142747640

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H9BrO3/c1-4-9(13)7-5-10(14-2)11(15-3)6-8(7)12/h1,5-6H,2-3H3
InChIKeyRYQZJEJFQPGBQY-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.28
Rot. Bonds3

About 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one

1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one (PubChem CID 142747640) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
PubChem CID142747640
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H9BrO3/c1-4-9(13)7-5-10(14-2)11(15-3)6-8(7)12/h1,5-6H,2-3H3
InChIKeyRYQZJEJFQPGBQY-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)prop-2-yn-1-one
CID 105108267
1-(2-bromo-4,6-dimethoxyphenyl)prop-2-yn-1-one
CID 142747648
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
CID 83959400
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
2-bromo-4,5-dimethoxybenzenecarbothioamide
CID 60925363
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
(2-bromo-4,5-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone
CID 70689517
(2-bromo-4,5-dimethoxyphenyl)-(3-methylfuran-2-yl)methanone
CID 43463104

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one (CID 142747640) is 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one is C#CC(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one?
The InChIKey is RYQZJEJFQPGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-4-9(13)7-5-10(14-2)11(15-3)6-8(7)12/h1,5-6H,2-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one?
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one has a molecular weight of 269.09 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 142747640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).