3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid

C11H11BrO4 — CID 102765641

IUPAC3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COC2COC2)c(Br)c1
InChIInChI=1S/C11H11BrO4/c12-10-3-7(11(13)14)1-2-8(10)4-16-9-5-15-6-9/h1-3,9H,4-6H2,(H,13,14)
InChIKeySSGVJNTUXAYGHF-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.06
Rot. Bonds4

About 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid

3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid (PubChem CID 102765641) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
PubChem CID102765641
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COC2COC2)c(Br)c1
InChIInChI=1S/C11H11BrO4/c12-10-3-7(11(13)14)1-2-8(10)4-16-9-5-15-6-9/h1-3,9H,4-6H2,(H,13,14)
InChIKeySSGVJNTUXAYGHF-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 102765387
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-[(4-bromo-2-chlorophenyl)methoxy]oxetane
CID 102607207
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-fluoro-5-(oxetan-3-yloxymethyl)benzoic acid
CID 102608413
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid (CID 102765641) is 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid is O=C(O)c1ccc(COC2COC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid?
The InChIKey is SSGVJNTUXAYGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-10-3-7(11(13)14)1-2-8(10)4-16-9-5-15-6-9/h1-3,9H,4-6H2,(H,13,14).
What are the key properties of 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid?
3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid is sourced from PubChem (CID 102765641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).