5-(3-bromocyclohexyl)isoquinoline

C15H16BrN — CID 64507153

IUPAC5-(3-bromocyclohexyl)isoquinoline
SMILESBrC1CCCC(c2cccc3cnccc23)C1
InChIInChI=1S/C15H16BrN/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-8-7-15(12)14/h2,4,6-8,10-11,13H,1,3,5,9H2
InChIKeyIZGKNKOTLQAMTD-UHFFFAOYSA-N
MW290.20 g/mol
LogP4.66
Rot. Bonds1

About 5-(3-bromocyclohexyl)isoquinoline

5-(3-bromocyclohexyl)isoquinoline (PubChem CID 64507153) has the molecular formula C15H16BrN and a molecular weight of 290.20 g/mol. Its IUPAC name is 5-(3-bromocyclohexyl)isoquinoline.

Molecular Properties

Compound Name5-(3-bromocyclohexyl)isoquinoline
PubChem CID64507153
Molecular FormulaC15H16BrN
Molecular Weight290.20 g/mol
Exact Mass289.05
IUPAC Name5-(3-bromocyclohexyl)isoquinoline
SMILESBrC1CCCC(c2cccc3cnccc23)C1
InChIInChI=1S/C15H16BrN/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-8-7-15(12)14/h2,4,6-8,10-11,13H,1,3,5,9H2
InChIKeyIZGKNKOTLQAMTD-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-isoquinolin-5-ylcyclohexan-1-one
CID 83262300
8-(3-bromocycloheptyl)quinoline
CID 81221251
5-pyrrolidin-3-ylisoquinoline
CID 82607299
3-isoquinolin-8-yl-N-methylcyclohexan-1-amine
CID 103140750
2-isoquinolin-5-ylcyclohexan-1-amine
CID 62812316
5-[(2S)-pyrrolidin-2-yl]isoquinoline
CID 66518641
(2-isoquinolin-5-ylcyclopentyl)methanamine
CID 81010560
2-isoquinolin-5-yl-N-methylcyclohexan-1-amine
CID 62812477
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
3-isoquinolin-8-ylcyclohexan-1-one
CID 103144156
4-cyclohexylisoquinoline
CID 21394649
N-methyl-3-naphthalen-1-ylcyclohexan-1-amine
CID 59830952

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromocyclohexyl)isoquinoline?
The IUPAC name of 5-(3-bromocyclohexyl)isoquinoline (CID 64507153) is 5-(3-bromocyclohexyl)isoquinoline.
What is the SMILES notation for 5-(3-bromocyclohexyl)isoquinoline?
The canonical SMILES for 5-(3-bromocyclohexyl)isoquinoline is BrC1CCCC(c2cccc3cnccc23)C1.
What is the InChIKey of 5-(3-bromocyclohexyl)isoquinoline?
The InChIKey is IZGKNKOTLQAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-8-7-15(12)14/h2,4,6-8,10-11,13H,1,3,5,9H2.
What are the key properties of 5-(3-bromocyclohexyl)isoquinoline?
5-(3-bromocyclohexyl)isoquinoline has a molecular weight of 290.20 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromocyclohexyl)isoquinoline is sourced from PubChem (CID 64507153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).