1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline

C16H18ClN — CID 171430158

IUPAC1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
SMILESCC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1
InChIInChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyMNPYHPRDSOTQRI-UHFFFAOYSA-N
MW259.78 g/mol
LogP5.18
Rot. Bonds1

About 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline

1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline (PubChem CID 171430158) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline.

Molecular Properties

Compound Name1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
PubChem CID171430158
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
SMILESCC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1
InChIInChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyMNPYHPRDSOTQRI-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.78
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The IUPAC name of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline (CID 171430158) is 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline.
What is the SMILES notation for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The canonical SMILES for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline is CC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1.
What is the InChIKey of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The InChIKey is MNPYHPRDSOTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3.
What are the key properties of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline has a molecular weight of 259.78 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline is sourced from PubChem (CID 171430158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).