4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline

C16H11BrClN — CID 57471619

IUPAC4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline
SMILESClc1cccc(Cc2ncc(Br)c3ccccc23)c1
InChIInChI=1S/C16H11BrClN/c17-15-10-19-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(18)8-11/h1-8,10H,9H2
InChIKeyYDZYRZBGFLPFLK-UHFFFAOYSA-N
MW332.63 g/mol
LogP5.24
Rot. Bonds2

About 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline

4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline (PubChem CID 57471619) has the molecular formula C16H11BrClN and a molecular weight of 332.63 g/mol. Its IUPAC name is 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline.

Molecular Properties

Compound Name4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline
PubChem CID57471619
Molecular FormulaC16H11BrClN
Molecular Weight332.63 g/mol
Exact Mass330.98
IUPAC Name4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline
SMILESClc1cccc(Cc2ncc(Br)c3ccccc23)c1
InChIInChI=1S/C16H11BrClN/c17-15-10-19-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(18)8-11/h1-8,10H,9H2
InChIKeyYDZYRZBGFLPFLK-UHFFFAOYSA-N
XLogP5.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline?
The IUPAC name of 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline (CID 57471619) is 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline.
What is the SMILES notation for 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline?
The canonical SMILES for 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline is Clc1cccc(Cc2ncc(Br)c3ccccc23)c1.
What is the InChIKey of 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline?
The InChIKey is YDZYRZBGFLPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN/c17-15-10-19-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(18)8-11/h1-8,10H,9H2.
What are the key properties of 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline?
4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline has a molecular weight of 332.63 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-chlorophenyl)methyl]isoquinoline is sourced from PubChem (CID 57471619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).