1-chloro-6,7-dihydroisoquinoline

C9H8ClN — CID 123525909

IUPAC1-chloro-6,7-dihydroisoquinoline
SMILESClc1nccc2c1=CCCC=2
InChIInChI=1S/C9H8ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h3-6H,1-2H2
InChIKeyLKKGENWQJBFDDD-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.09
Rot. Bonds

About 1-chloro-6,7-dihydroisoquinoline

1-chloro-6,7-dihydroisoquinoline (PubChem CID 123525909) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 1-chloro-6,7-dihydroisoquinoline.

Molecular Properties

Compound Name1-chloro-6,7-dihydroisoquinoline
PubChem CID123525909
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name1-chloro-6,7-dihydroisoquinoline
SMILESClc1nccc2c1=CCCC=2
InChIInChI=1S/C9H8ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h3-6H,1-2H2
InChIKeyLKKGENWQJBFDDD-UHFFFAOYSA-N
XLogP1.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.09
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-6,7-dihydroisoquinoline?
The IUPAC name of 1-chloro-6,7-dihydroisoquinoline (CID 123525909) is 1-chloro-6,7-dihydroisoquinoline.
What is the SMILES notation for 1-chloro-6,7-dihydroisoquinoline?
The canonical SMILES for 1-chloro-6,7-dihydroisoquinoline is Clc1nccc2c1=CCCC=2.
What is the InChIKey of 1-chloro-6,7-dihydroisoquinoline?
The InChIKey is LKKGENWQJBFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h3-6H,1-2H2.
What are the key properties of 1-chloro-6,7-dihydroisoquinoline?
1-chloro-6,7-dihydroisoquinoline has a molecular weight of 165.62 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-dihydroisoquinoline is sourced from PubChem (CID 123525909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).