4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline

C13H12BrClN2 — CID 80669691

IUPAC4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
SMILESClc1ccc2c(N3CCC(Br)C3)ccnc2c1
InChIInChI=1S/C13H12BrClN2/c14-9-4-6-17(8-9)13-3-5-16-12-7-10(15)1-2-11(12)13/h1-3,5,7,9H,4,6,8H2
InChIKeyNJCQNANCCWBGGO-UHFFFAOYSA-N
MW311.61 g/mol
LogP3.86
Rot. Bonds1

About 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline

4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline (PubChem CID 80669691) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline.

Molecular Properties

Compound Name4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
PubChem CID80669691
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
SMILESClc1ccc2c(N3CCC(Br)C3)ccnc2c1
InChIInChI=1S/C13H12BrClN2/c14-9-4-6-17(8-9)13-3-5-16-12-7-10(15)1-2-11(12)13/h1-3,5,7,9H,4,6,8H2
InChIKeyNJCQNANCCWBGGO-UHFFFAOYSA-N
XLogP3.86
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline?
The IUPAC name of 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline (CID 80669691) is 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline.
What is the SMILES notation for 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline?
The canonical SMILES for 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline is Clc1ccc2c(N3CCC(Br)C3)ccnc2c1.
What is the InChIKey of 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline?
The InChIKey is NJCQNANCCWBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c14-9-4-6-17(8-9)13-3-5-16-12-7-10(15)1-2-11(12)13/h1-3,5,7,9H,4,6,8H2.
What are the key properties of 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline?
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline has a molecular weight of 311.61 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline is sourced from PubChem (CID 80669691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).