1-(5-bromo-2-methoxyphenyl)propane-1,2-dione

C10H9BrO3 — CID 82132285

IUPAC1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
SMILESCOc1ccc(Br)cc1C(=O)C(C)=O
InChIInChI=1S/C10H9BrO3/c1-6(12)10(13)8-5-7(11)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyAOCHAQAUNGIPRX-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.23
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione

1-(5-bromo-2-methoxyphenyl)propane-1,2-dione (PubChem CID 82132285) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
PubChem CID82132285
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
SMILESCOc1ccc(Br)cc1C(=O)C(C)=O
InChIInChI=1S/C10H9BrO3/c1-6(12)10(13)8-5-7(11)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyAOCHAQAUNGIPRX-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
CID 82306037
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
(1-aminocyclopropyl)-(5-bromo-2-methoxyphenyl)methanone
CID 116924286
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione (CID 82132285) is 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione is COc1ccc(Br)cc1C(=O)C(C)=O.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione?
The InChIKey is AOCHAQAUNGIPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)10(13)8-5-7(11)3-4-9(8)14-2/h3-5H,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione?
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione has a molecular weight of 257.08 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 82132285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).