methyl 3-bromo-4-(methoxymethyl)benzoate

C10H11BrO3 — CID 81429572

IUPACmethyl 3-bromo-4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C10H11BrO3/c1-13-6-8-4-3-7(5-9(8)11)10(12)14-2/h3-5H,6H2,1-2H3
InChIKeyCVTZJCBHKYLSFW-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-bromo-4-(methoxymethyl)benzoate

methyl 3-bromo-4-(methoxymethyl)benzoate (PubChem CID 81429572) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 3-bromo-4-(methoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(methoxymethyl)benzoate
PubChem CID81429572
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl 3-bromo-4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C10H11BrO3/c1-13-6-8-4-3-7(5-9(8)11)10(12)14-2/h3-5H,6H2,1-2H3
InChIKeyCVTZJCBHKYLSFW-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl terephthalate
CID 8441
Methyl 4-methylbenzoate
CID 7455
Methyl 4-Formylbenzoate
CID 15294
Methyl 4-bromobenzoate
CID 12081
Colextran
CID 230181
Diethyl terephthalate
CID 12483
Diallyl terephthalate
CID 66102
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Ethyl p-toluate
CID 66743
Methyl 4-(bromomethyl)benzoate
CID 256687
Ethyl 3-bromobenzoate
CID 90488

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(methoxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(methoxymethyl)benzoate (CID 81429572) is methyl 3-bromo-4-(methoxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(methoxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(methoxymethyl)benzoate?
The InChIKey is CVTZJCBHKYLSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-13-6-8-4-3-7(5-9(8)11)10(12)14-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(methoxymethyl)benzoate?
methyl 3-bromo-4-(methoxymethyl)benzoate has a molecular weight of 259.10 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(methoxymethyl)benzoate is sourced from PubChem (CID 81429572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).