3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one

C11H13BrO2 — CID 134624556

IUPAC3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
SMILESCCc1c(O)cccc1C(=O)CCBr
InChIInChI=1S/C11H13BrO2/c1-2-8-9(11(14)6-7-12)4-3-5-10(8)13/h3-5,13H,2,6-7H2,1H3
InChIKeyXZPJGBXRMHLTFX-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.92
Rot. Bonds4

About 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one

3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one (PubChem CID 134624556) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
PubChem CID134624556
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
SMILESCCc1c(O)cccc1C(=O)CCBr
InChIInChI=1S/C11H13BrO2/c1-2-8-9(11(14)6-7-12)4-3-5-10(8)13/h3-5,13H,2,6-7H2,1H3
InChIKeyXZPJGBXRMHLTFX-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-3-hydroxyphenyl)methanone
CID 154331637
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-(2-ethoxy-3-hydroxyphenyl)propan-1-one
CID 134624516
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
1-(2-ethyl-3-fluorophenyl)propan-1-one
CID 118801897
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one (CID 134624556) is 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one is CCc1c(O)cccc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one?
The InChIKey is XZPJGBXRMHLTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-8-9(11(14)6-7-12)4-3-5-10(8)13/h3-5,13H,2,6-7H2,1H3.
What are the key properties of 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one?
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 134624556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).