5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid

C13H16BrNO2 — CID 114895877

IUPAC5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(Br)cc2C(=O)O)CC1C
InChIInChI=1S/C13H16BrNO2/c1-8-6-15(7-9(8)2)12-4-3-10(14)5-11(12)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyFJRVISCLEQCDOI-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.24
Rot. Bonds2

About 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid

5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 114895877) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID114895877
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(Br)cc2C(=O)O)CC1C
InChIInChI=1S/C13H16BrNO2/c1-8-6-15(7-9(8)2)12-4-3-10(14)5-11(12)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyFJRVISCLEQCDOI-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-(3,4-dimethylpyrrolidin-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

Related Compounds

5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114896030
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
CID 114061337
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
CID 114894017
1-[5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanol
CID 82971232
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid (CID 114895877) is 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid is CC1CN(c2ccc(Br)cc2C(=O)O)CC1C.
What is the InChIKey of 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is FJRVISCLEQCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-6-15(7-9(8)2)12-4-3-10(14)5-11(12)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114895877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).