methyl 6-(2-bromophenyl)-4-oxohexanoate

C13H15BrO3 — CID 63899687

IUPACmethyl 6-(2-bromophenyl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H15BrO3/c1-17-13(16)9-8-11(15)7-6-10-4-2-3-5-12(10)14/h2-5H,6-9H2,1H3
InChIKeyOZPASQMHPMTCOM-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.90
Rot. Bonds6

About methyl 6-(2-bromophenyl)-4-oxohexanoate

methyl 6-(2-bromophenyl)-4-oxohexanoate (PubChem CID 63899687) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 6-(2-bromophenyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-bromophenyl)-4-oxohexanoate
PubChem CID63899687
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 6-(2-bromophenyl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H15BrO3/c1-17-13(16)9-8-11(15)7-6-10-4-2-3-5-12(10)14/h2-5H,6-9H2,1H3
InChIKeyOZPASQMHPMTCOM-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
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methyl 6-(2-bromophenyl)-2,4-dioxohexanoate
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methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
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ethyl 5-(2-bromophenyl)-3-oxopentanoate
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methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
4-(2-bromophenyl)-1-hydroxybutan-2-one
CID 82293550
3-(2-bromophenyl)-N-hydroxypropanamide
CID 130732789
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
CID 107902610
methyl 3-[2-(methylamino)phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-bromophenyl)-4-oxohexanoate?
The IUPAC name of methyl 6-(2-bromophenyl)-4-oxohexanoate (CID 63899687) is methyl 6-(2-bromophenyl)-4-oxohexanoate.
What is the SMILES notation for methyl 6-(2-bromophenyl)-4-oxohexanoate?
The canonical SMILES for methyl 6-(2-bromophenyl)-4-oxohexanoate is COC(=O)CCC(=O)CCc1ccccc1Br.
What is the InChIKey of methyl 6-(2-bromophenyl)-4-oxohexanoate?
The InChIKey is OZPASQMHPMTCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-17-13(16)9-8-11(15)7-6-10-4-2-3-5-12(10)14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 6-(2-bromophenyl)-4-oxohexanoate?
methyl 6-(2-bromophenyl)-4-oxohexanoate has a molecular weight of 299.16 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-bromophenyl)-4-oxohexanoate is sourced from PubChem (CID 63899687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).