4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid

C13H16BrNO3 — CID 114907573

IUPAC4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
SMILESCN1CCC(Oc2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C13H16BrNO3/c1-15-6-4-10(5-7-15)18-12-8-9(14)2-3-11(12)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyLJXZGTFSXBYSNM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.62
Rot. Bonds3

About 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid

4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid (PubChem CID 114907573) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
PubChem CID114907573
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
SMILESCN1CCC(Oc2cc(Br)ccc2C(=O)O)CC1
InChIInChI=1S/C13H16BrNO3/c1-15-6-4-10(5-7-15)18-12-8-9(14)2-3-11(12)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyLJXZGTFSXBYSNM-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 112741320
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
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CID 62700894
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid (CID 114907573) is 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid is CN1CCC(Oc2cc(Br)ccc2C(=O)O)CC1.
What is the InChIKey of 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid?
The InChIKey is LJXZGTFSXBYSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15-6-4-10(5-7-15)18-12-8-9(14)2-3-11(12)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid?
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 114907573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).