methyl 2-(3-bromo-2,6-dimethylphenyl)acetate

C11H13BrO2 — CID 67498507

IUPACmethyl 2-(3-bromo-2,6-dimethylphenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(Br)c1C
InChIInChI=1S/C11H13BrO2/c1-7-4-5-10(12)8(2)9(7)6-11(13)14-3/h4-5H,6H2,1-3H3
InChIKeyQIQVOZXOCSKHPK-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-(3-bromo-2,6-dimethylphenyl)acetate

methyl 2-(3-bromo-2,6-dimethylphenyl)acetate (PubChem CID 67498507) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,6-dimethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethylphenyl)acetate
PubChem CID67498507
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-(3-bromo-2,6-dimethylphenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(Br)c1C
InChIInChI=1S/C11H13BrO2/c1-7-4-5-10(12)8(2)9(7)6-11(13)14-3/h4-5H,6H2,1-3H3
InChIKeyQIQVOZXOCSKHPK-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
CID 171017935
methyl 2-(3-amino-4,6-dibromo-2-methylphenyl)acetate
CID 134407506
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
methyl 2-(3-bromo-2-fluoro-6-hydroxyphenyl)acetate
CID 131117804
1-bromo-3-(bromomethyl)-2,4-dimethylbenzene
CID 131618742
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
CID 158899698
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,6-dimethylphenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethylphenyl)acetate (CID 67498507) is methyl 2-(3-bromo-2,6-dimethylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethylphenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethylphenyl)acetate is COC(=O)Cc1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethylphenyl)acetate?
The InChIKey is QIQVOZXOCSKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-4-5-10(12)8(2)9(7)6-11(13)14-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethylphenyl)acetate?
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate has a molecular weight of 257.13 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,6-dimethylphenyl)acetate is sourced from PubChem (CID 67498507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).