3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione

C11H11BrO3 — CID 94697053

IUPAC3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C11H11BrO3/c1-2-15-9-5-3-8(4-6-9)11(14)10(13)7-12/h3-6H,2,7H2,1H3
InChIKeyRVVYZLCYZQKQBJ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.23
Rot. Bonds5

About 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione

3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione (PubChem CID 94697053) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
PubChem CID94697053
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C11H11BrO3/c1-2-15-9-5-3-8(4-6-9)11(14)10(13)7-12/h3-6H,2,7H2,1H3
InChIKeyRVVYZLCYZQKQBJ-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 5054841
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2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 139224093
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1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
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methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
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CID 114307651
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione (CID 94697053) is 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione is CCOc1ccc(C(=O)C(=O)CBr)cc1.
What is the InChIKey of 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione?
The InChIKey is RVVYZLCYZQKQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-15-9-5-3-8(4-6-9)11(14)10(13)7-12/h3-6H,2,7H2,1H3.
What are the key properties of 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione?
3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione has a molecular weight of 271.11 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 94697053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).