2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid

C14H18BrNO2 — CID 114888260

IUPAC2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyRTGYIWCUUIOAPH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.77
Rot. Bonds2

About 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid

2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 114888260) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
PubChem CID114888260
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyRTGYIWCUUIOAPH-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

Analyze 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid (CID 114888260) is 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid is CC1(C)CCCN(c2cccc(Br)c2C(=O)O)C1.
What is the InChIKey of 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is RTGYIWCUUIOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid?
2-bromo-6-(3,3-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-(3,3-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114888260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).