4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

C13H17BrN2O2 — CID 63163842

IUPAC4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-7-9(14)3-4-11(12)13(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRDWWRUHVJWOELQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.29
Rot. Bonds3

About 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 63163842) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID63163842
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-7-9(14)3-4-11(12)13(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRDWWRUHVJWOELQ-UHFFFAOYSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (CID 63163842) is 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is CN(C)C1CCN(c2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is RDWWRUHVJWOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-7-9(14)3-4-11(12)13(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid has a molecular weight of 313.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 63163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).