methyl 3-(acetyloxymethyl)-4-bromobenzoate

C11H11BrO4 — CID 22574808

IUPACmethyl 3-(acetyloxymethyl)-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(COC(C)=O)c1
InChIInChI=1S/C11H11BrO4/c1-7(13)16-6-9-5-8(11(14)15-2)3-4-10(9)12/h3-5H,6H2,1-2H3
InChIKeyZLIPDNXEYGOVAH-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-(acetyloxymethyl)-4-bromobenzoate

methyl 3-(acetyloxymethyl)-4-bromobenzoate (PubChem CID 22574808) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl 3-(acetyloxymethyl)-4-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-(acetyloxymethyl)-4-bromobenzoate
PubChem CID22574808
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl 3-(acetyloxymethyl)-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(COC(C)=O)c1
InChIInChI=1S/C11H11BrO4/c1-7(13)16-6-9-5-8(11(14)15-2)3-4-10(9)12/h3-5H,6H2,1-2H3
InChIKeyZLIPDNXEYGOVAH-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
CID 15459095
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetyloxymethyl)-4-bromobenzoate?
The IUPAC name of methyl 3-(acetyloxymethyl)-4-bromobenzoate (CID 22574808) is methyl 3-(acetyloxymethyl)-4-bromobenzoate.
What is the SMILES notation for methyl 3-(acetyloxymethyl)-4-bromobenzoate?
The canonical SMILES for methyl 3-(acetyloxymethyl)-4-bromobenzoate is COC(=O)c1ccc(Br)c(COC(C)=O)c1.
What is the InChIKey of methyl 3-(acetyloxymethyl)-4-bromobenzoate?
The InChIKey is ZLIPDNXEYGOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(13)16-6-9-5-8(11(14)15-2)3-4-10(9)12/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(acetyloxymethyl)-4-bromobenzoate?
methyl 3-(acetyloxymethyl)-4-bromobenzoate has a molecular weight of 287.11 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetyloxymethyl)-4-bromobenzoate is sourced from PubChem (CID 22574808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).