8-(3-bromocycloheptyl)quinoline

C16H18BrN — CID 81221251

IUPAC8-(3-bromocycloheptyl)quinoline
SMILESBrC1CCCCC(c2cccc3cccnc23)C1
InChIInChI=1S/C16H18BrN/c17-14-8-2-1-5-13(11-14)15-9-3-6-12-7-4-10-18-16(12)15/h3-4,6-7,9-10,13-14H,1-2,5,8,11H2
InChIKeyGQDWAKGANDPNCW-UHFFFAOYSA-N
MW304.23 g/mol
LogP5.05
Rot. Bonds1

About 8-(3-bromocycloheptyl)quinoline

8-(3-bromocycloheptyl)quinoline (PubChem CID 81221251) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 8-(3-bromocycloheptyl)quinoline.

Molecular Properties

Compound Name8-(3-bromocycloheptyl)quinoline
PubChem CID81221251
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name8-(3-bromocycloheptyl)quinoline
SMILESBrC1CCCCC(c2cccc3cccnc23)C1
InChIInChI=1S/C16H18BrN/c17-14-8-2-1-5-13(11-14)15-9-3-6-12-7-4-10-18-16(12)15/h3-4,6-7,9-10,13-14H,1-2,5,8,11H2
InChIKeyGQDWAKGANDPNCW-UHFFFAOYSA-N
XLogP5.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-(3-bromocycloheptyl)quinoline?
The IUPAC name of 8-(3-bromocycloheptyl)quinoline (CID 81221251) is 8-(3-bromocycloheptyl)quinoline.
What is the SMILES notation for 8-(3-bromocycloheptyl)quinoline?
The canonical SMILES for 8-(3-bromocycloheptyl)quinoline is BrC1CCCCC(c2cccc3cccnc23)C1.
What is the InChIKey of 8-(3-bromocycloheptyl)quinoline?
The InChIKey is GQDWAKGANDPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c17-14-8-2-1-5-13(11-14)15-9-3-6-12-7-4-10-18-16(12)15/h3-4,6-7,9-10,13-14H,1-2,5,8,11H2.
What are the key properties of 8-(3-bromocycloheptyl)quinoline?
8-(3-bromocycloheptyl)quinoline has a molecular weight of 304.23 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromocycloheptyl)quinoline is sourced from PubChem (CID 81221251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).