methyl 6-(2-bromophenyl)-2,4-dioxohexanoate

C13H13BrO4 — CID 91257651

IUPACmethyl 6-(2-bromophenyl)-2,4-dioxohexanoate
SMILESCOC(=O)C(=O)CC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H13BrO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5H,6-8H2,1H3
InChIKeyBOQPBBOHZYFZMQ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.08
Rot. Bonds6

About methyl 6-(2-bromophenyl)-2,4-dioxohexanoate

methyl 6-(2-bromophenyl)-2,4-dioxohexanoate (PubChem CID 91257651) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 6-(2-bromophenyl)-2,4-dioxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-bromophenyl)-2,4-dioxohexanoate
PubChem CID91257651
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Namemethyl 6-(2-bromophenyl)-2,4-dioxohexanoate
SMILESCOC(=O)C(=O)CC(=O)CCc1ccccc1Br
InChIInChI=1S/C13H13BrO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5H,6-8H2,1H3
InChIKeyBOQPBBOHZYFZMQ-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
4-(2-bromophenyl)-1-hydroxybutan-2-one
CID 82293550
3-(2-bromophenyl)-N-hydroxypropanamide
CID 130732789
5-(2-bromophenyl)-1-(4-nitrophenyl)pentane-1,3-dione
CID 56933864
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
CID 115174690
3-(2-bromophenyl)-1-phenylpropan-1-one
CID 11358208
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-bromophenyl)-2,4-dioxohexanoate?
The IUPAC name of methyl 6-(2-bromophenyl)-2,4-dioxohexanoate (CID 91257651) is methyl 6-(2-bromophenyl)-2,4-dioxohexanoate.
What is the SMILES notation for methyl 6-(2-bromophenyl)-2,4-dioxohexanoate?
The canonical SMILES for methyl 6-(2-bromophenyl)-2,4-dioxohexanoate is COC(=O)C(=O)CC(=O)CCc1ccccc1Br.
What is the InChIKey of methyl 6-(2-bromophenyl)-2,4-dioxohexanoate?
The InChIKey is BOQPBBOHZYFZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-18-13(17)12(16)8-10(15)7-6-9-4-2-3-5-11(9)14/h2-5H,6-8H2,1H3.
What are the key properties of methyl 6-(2-bromophenyl)-2,4-dioxohexanoate?
methyl 6-(2-bromophenyl)-2,4-dioxohexanoate has a molecular weight of 313.15 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-bromophenyl)-2,4-dioxohexanoate is sourced from PubChem (CID 91257651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).