methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate

C10H9BrO3 — CID 130137034

IUPACmethyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H9BrO3/c1-6-5-7(3-4-8(6)11)9(12)10(13)14-2/h3-5H,1-2H3
InChIKeyUFGAOTOXTRDZNO-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate

methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate (PubChem CID 130137034) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
PubChem CID130137034
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H9BrO3/c1-6-5-7(3-4-8(6)11)9(12)10(13)14-2/h3-5H,1-2H3
InChIKeyUFGAOTOXTRDZNO-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
CID 130033605
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N-ethoxy-3-methylbenzamide
CID 115769561
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
CID 174888398
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate
CID 58539672
4-bromo-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 112705653
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
4-bromo-3-methyl-N-(4-methylphenyl)benzamide
CID 113396750

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate (CID 130137034) is methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate is COC(=O)C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate?
The InChIKey is UFGAOTOXTRDZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6-5-7(3-4-8(6)11)9(12)10(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate?
methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate has a molecular weight of 257.08 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 130137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).