methyl 4-(4-bromophenyl)-4-oxobutanoate

C11H11BrO3 — CID 838865

IUPACmethyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyNSIXBKXISVRTCO-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-(4-bromophenyl)-4-oxobutanoate

methyl 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 838865) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID838865
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyNSIXBKXISVRTCO-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromophenyl)-4-oxobutanoate (CID 838865) is methyl 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromophenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is NSIXBKXISVRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(4-bromophenyl)-4-oxobutanoate?
methyl 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 271.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 838865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).