1-bromo-4-pyrrolidin-1-ylisoquinoline

C13H13BrN2 — CID 172992750

IUPAC1-bromo-4-pyrrolidin-1-ylisoquinoline
SMILESBrc1ncc(N2CCCC2)c2ccccc12
InChIInChI=1S/C13H13BrN2/c14-13-11-6-2-1-5-10(11)12(9-15-13)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBTOYUKXTAFUYNC-UHFFFAOYSA-N
MW277.16 g/mol
LogP3.60
Rot. Bonds1

About 1-bromo-4-pyrrolidin-1-ylisoquinoline

1-bromo-4-pyrrolidin-1-ylisoquinoline (PubChem CID 172992750) has the molecular formula C13H13BrN2 and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-bromo-4-pyrrolidin-1-ylisoquinoline.

Molecular Properties

Compound Name1-bromo-4-pyrrolidin-1-ylisoquinoline
PubChem CID172992750
Molecular FormulaC13H13BrN2
Molecular Weight277.16 g/mol
Exact Mass276.03
IUPAC Name1-bromo-4-pyrrolidin-1-ylisoquinoline
SMILESBrc1ncc(N2CCCC2)c2ccccc12
InChIInChI=1S/C13H13BrN2/c14-13-11-6-2-1-5-10(11)12(9-15-13)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBTOYUKXTAFUYNC-UHFFFAOYSA-N
XLogP3.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-pyrrolidin-1-ylisoquinoline?
The IUPAC name of 1-bromo-4-pyrrolidin-1-ylisoquinoline (CID 172992750) is 1-bromo-4-pyrrolidin-1-ylisoquinoline.
What is the SMILES notation for 1-bromo-4-pyrrolidin-1-ylisoquinoline?
The canonical SMILES for 1-bromo-4-pyrrolidin-1-ylisoquinoline is Brc1ncc(N2CCCC2)c2ccccc12.
What is the InChIKey of 1-bromo-4-pyrrolidin-1-ylisoquinoline?
The InChIKey is BTOYUKXTAFUYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-13-11-6-2-1-5-10(11)12(9-15-13)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 1-bromo-4-pyrrolidin-1-ylisoquinoline?
1-bromo-4-pyrrolidin-1-ylisoquinoline has a molecular weight of 277.16 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pyrrolidin-1-ylisoquinoline is sourced from PubChem (CID 172992750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).