4-bromo-3-(methoxymethoxy)benzoic acid

C9H9BrO4 — CID 69238735

IUPAC4-bromo-3-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H9BrO4/c1-13-5-14-8-4-6(9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyAJFMLXATYWWZJD-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.13
Rot. Bonds4

About 4-bromo-3-(methoxymethoxy)benzoic acid

4-bromo-3-(methoxymethoxy)benzoic acid (PubChem CID 69238735) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-bromo-3-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(methoxymethoxy)benzoic acid
PubChem CID69238735
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name4-bromo-3-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H9BrO4/c1-13-5-14-8-4-6(9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyAJFMLXATYWWZJD-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
CID 114103618
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
CID 142209148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(methoxymethoxy)benzoic acid?
The IUPAC name of 4-bromo-3-(methoxymethoxy)benzoic acid (CID 69238735) is 4-bromo-3-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-3-(methoxymethoxy)benzoic acid?
The canonical SMILES for 4-bromo-3-(methoxymethoxy)benzoic acid is COCOc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(methoxymethoxy)benzoic acid?
The InChIKey is AJFMLXATYWWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-13-5-14-8-4-6(9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 4-bromo-3-(methoxymethoxy)benzoic acid?
4-bromo-3-(methoxymethoxy)benzoic acid has a molecular weight of 261.07 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 69238735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).