5-bromo-3,4-dihydroisoquinoline

C9H8BrN — CID 97301466

IUPAC5-bromo-3,4-dihydroisoquinoline
SMILESBrc1cccc2c1CCN=C2
InChIInChI=1S/C9H8BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,6H,4-5H2
InChIKeyYKZXVRNYHKWHQW-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.42
Rot. Bonds

About 5-bromo-3,4-dihydroisoquinoline

5-bromo-3,4-dihydroisoquinoline (PubChem CID 97301466) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 5-bromo-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-bromo-3,4-dihydroisoquinoline
PubChem CID97301466
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name5-bromo-3,4-dihydroisoquinoline
SMILESBrc1cccc2c1CCN=C2
InChIInChI=1S/C9H8BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,6H,4-5H2
InChIKeyYKZXVRNYHKWHQW-UHFFFAOYSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dihydroisoquinoline?
The IUPAC name of 5-bromo-3,4-dihydroisoquinoline (CID 97301466) is 5-bromo-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-bromo-3,4-dihydroisoquinoline?
The canonical SMILES for 5-bromo-3,4-dihydroisoquinoline is Brc1cccc2c1CCN=C2.
What is the InChIKey of 5-bromo-3,4-dihydroisoquinoline?
The InChIKey is YKZXVRNYHKWHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,6H,4-5H2.
What are the key properties of 5-bromo-3,4-dihydroisoquinoline?
5-bromo-3,4-dihydroisoquinoline has a molecular weight of 210.07 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dihydroisoquinoline is sourced from PubChem (CID 97301466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).