5-chloro-1,4-dihydroisoquinoline

C9H8ClN — CID 91099203

IUPAC5-chloro-1,4-dihydroisoquinoline
SMILESClc1cccc2c1CC=NC2
InChIInChI=1S/C9H8ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,5H,4,6H2
InChIKeyKNLULNFXHUWOEU-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.47
Rot. Bonds

About 5-chloro-1,4-dihydroisoquinoline

5-chloro-1,4-dihydroisoquinoline (PubChem CID 91099203) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 5-chloro-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-chloro-1,4-dihydroisoquinoline
PubChem CID91099203
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name5-chloro-1,4-dihydroisoquinoline
SMILESClc1cccc2c1CC=NC2
InChIInChI=1S/C9H8ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,5H,4,6H2
InChIKeyKNLULNFXHUWOEU-UHFFFAOYSA-N
XLogP2.47
TPSA12.36 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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,4-dihydroisoquinoline?
The IUPAC name of 5-chloro-1,4-dihydroisoquinoline (CID 91099203) is 5-chloro-1,4-dihydroisoquinoline.
What is the SMILES notation for 5-chloro-1,4-dihydroisoquinoline?
The canonical SMILES for 5-chloro-1,4-dihydroisoquinoline is Clc1cccc2c1CC=NC2.
What is the InChIKey of 5-chloro-1,4-dihydroisoquinoline?
The InChIKey is KNLULNFXHUWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,5H,4,6H2.
What are the key properties of 5-chloro-1,4-dihydroisoquinoline?
5-chloro-1,4-dihydroisoquinoline has a molecular weight of 165.62 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,4-dihydroisoquinoline is sourced from PubChem (CID 91099203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).