6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline

C16H18BrN3 — CID 133108752

IUPAC6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline
SMILESBrC1CCCC2C(c3ccc4ncccc4c3)NNC12
InChIInChI=1S/C16H18BrN3/c17-13-5-1-4-12-15(19-20-16(12)13)11-6-7-14-10(9-11)3-2-8-18-14/h2-3,6-9,12-13,15-16,19-20H,1,4-5H2
InChIKeyJATCNUMMUFHWRG-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.32
Rot. Bonds1

About 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline

6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline (PubChem CID 133108752) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline.

Molecular Properties

Compound Name6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline
PubChem CID133108752
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline
SMILESBrC1CCCC2C(c3ccc4ncccc4c3)NNC12
InChIInChI=1S/C16H18BrN3/c17-13-5-1-4-12-15(19-20-16(12)13)11-6-7-14-10(9-11)3-2-8-18-14/h2-3,6-9,12-13,15-16,19-20H,1,4-5H2
InChIKeyJATCNUMMUFHWRG-UHFFFAOYSA-N
XLogP3.32
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
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 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline?
The IUPAC name of 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline (CID 133108752) is 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline.
What is the SMILES notation for 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline?
The canonical SMILES for 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline is BrC1CCCC2C(c3ccc4ncccc4c3)NNC12.
What is the InChIKey of 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline?
The InChIKey is JATCNUMMUFHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-13-5-1-4-12-15(19-20-16(12)13)11-6-7-14-10(9-11)3-2-8-18-14/h2-3,6-9,12-13,15-16,19-20H,1,4-5H2.
What are the key properties of 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline?
6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline has a molecular weight of 332.25 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)quinoline is sourced from PubChem (CID 133108752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).