methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate

C13H15BrO3 — CID 138672825

IUPACmethyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(C)C)cc1Br
InChIInChI=1S/C13H15BrO3/c1-8(2)12(15)7-9-4-5-10(11(14)6-9)13(16)17-3/h4-6,8H,7H2,1-3H3
InChIKeyBCRJMQMLVVOQPY-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate

methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate (PubChem CID 138672825) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
PubChem CID138672825
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(C)C)cc1Br
InChIInChI=1S/C13H15BrO3/c1-8(2)12(15)7-9-4-5-10(11(14)6-9)13(16)17-3/h4-6,8H,7H2,1-3H3
InChIKeyBCRJMQMLVVOQPY-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
CID 166306016
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate?
The IUPAC name of methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate (CID 138672825) is methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate is COC(=O)c1ccc(CC(=O)C(C)C)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate?
The InChIKey is BCRJMQMLVVOQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8(2)12(15)7-9-4-5-10(11(14)6-9)13(16)17-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate?
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate has a molecular weight of 299.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate is sourced from PubChem (CID 138672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).