2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline

C13H14BrN3 — CID 80679052

IUPAC2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline
SMILESBrCC1CCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C13H14BrN3/c14-7-10-5-6-17(9-10)13-8-15-11-3-1-2-4-12(11)16-13/h1-4,8,10H,5-7,9H2
InChIKeyJVRPFFGYMIFQLT-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.85
Rot. Bonds2

About 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline

2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline (PubChem CID 80679052) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline.

Molecular Properties

Compound Name2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline
PubChem CID80679052
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline
SMILESBrCC1CCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C13H14BrN3/c14-7-10-5-6-17(9-10)13-8-15-11-3-1-2-4-12(11)16-13/h1-4,8,10H,5-7,9H2
InChIKeyJVRPFFGYMIFQLT-UHFFFAOYSA-N
XLogP2.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline?
The IUPAC name of 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline (CID 80679052) is 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline.
What is the SMILES notation for 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline?
The canonical SMILES for 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline is BrCC1CCN(c2cnc3ccccc3n2)C1.
What is the InChIKey of 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline?
The InChIKey is JVRPFFGYMIFQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-7-10-5-6-17(9-10)13-8-15-11-3-1-2-4-12(11)16-13/h1-4,8,10H,5-7,9H2.
What are the key properties of 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline?
2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline has a molecular weight of 292.18 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline is sourced from PubChem (CID 80679052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).