3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid

C11H11Br2NO2 — CID 79679629

IUPAC3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H11Br2NO2/c12-7-5-8(11(15)16)10(9(13)6-7)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16)
InChIKeyDBCIYROBJKTAGZ-UHFFFAOYSA-N
MW349.02 g/mol
LogP3.51
Rot. Bonds2

About 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid

3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 79679629) has the molecular formula C11H11Br2NO2 and a molecular weight of 349.02 g/mol. Its IUPAC name is 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid
PubChem CID79679629
Molecular FormulaC11H11Br2NO2
Molecular Weight349.02 g/mol
Exact Mass346.92
IUPAC Name3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H11Br2NO2/c12-7-5-8(11(15)16)10(9(13)6-7)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16)
InChIKeyDBCIYROBJKTAGZ-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid (CID 79679629) is 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid is O=C(O)c1cc(Br)cc(Br)c1N1CCCC1.
What is the InChIKey of 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is DBCIYROBJKTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2/c12-7-5-8(11(15)16)10(9(13)6-7)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16).
What are the key properties of 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid?
3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 349.02 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 79679629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).