2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid

C14H18BrNO2 — CID 114888306

IUPAC2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCC(C)N(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyROXHUZMHGKURTF-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.77
Rot. Bonds2

About 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid

2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 114888306) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
PubChem CID114888306
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CCC(C)N(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyROXHUZMHGKURTF-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid (CID 114888306) is 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid is CC1CCC(C)N(c2cccc(Br)c2C(=O)O)C1.
What is the InChIKey of 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is ROXHUZMHGKURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-7-10(2)16(8-9)12-5-3-4-11(15)13(12)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid?
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114888306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).