5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

C₁₅H₁₈BrN₃ — CID 114893925

About 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 114893925) has the molecular formula C₁₅H₁₈BrN₃ and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
• PubChem CID: 114893925
• Molecular Formula: C₁₅H₁₈BrN₃
• Molecular Weight: 320.23 g/mol
• Exact Mass: 319.07
• IUPAC Name: 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
• SMILES: N#Cc1cc(Br)ccc1N1CCCC1C1CCCN1
• InChI: InChI=1S/C15H18BrN3/c16-12-5-6-14(11(9-12)10-17)19-8-2-4-15(19)13-3-1-7-18-13/h5-6,9,13,15,18H,1-4,7-8H2
• InChIKey: DXWGQUNAHXJNQB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 39.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.23
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?

The IUPAC name of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (CID 114893925) is 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

What is the SMILES notation for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?

The canonical SMILES for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1CCCC1C1CCCN1.

What is the InChIKey of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?

The InChIKey is DXWGQUNAHXJNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-12-5-6-14(11(9-12)10-17)19-8-2-4-15(19)13-3-1-7-18-13/h5-6,9,13,15,18H,1-4,7-8H2.

What are the key properties of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?

5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 114893925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114893925 — identifiers, structure, computed properties (public domain)

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