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

C13H16BrNO2 — CID 114896030

IUPAC5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CC(C)N(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO2/c1-8-5-9(2)15(7-8)12-4-3-10(14)6-11(12)13(16)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyCZKGVTZXFROBKG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.38
Rot. Bonds2

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

5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 114896030) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID114896030
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CC(C)N(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO2/c1-8-5-9(2)15(7-8)12-4-3-10(14)6-11(12)13(16)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyCZKGVTZXFROBKG-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593911
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 82966980
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535829
5-bromo-2-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592015
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 79580255
2-(2,5-dimethylmorpholin-4-yl)-5-methylbenzoic acid
CID 62514825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid (CID 114896030) is 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid is CC1CC(C)N(c2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is CZKGVTZXFROBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-5-9(2)15(7-8)12-4-3-10(14)6-11(12)13(16)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid?
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114896030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).