3-bromo-1-phenylisoquinoline

C15H10BrN — CID 126560362

IUPAC3-bromo-1-phenylisoquinoline
SMILESBrc1cc2ccccc2c(-c2ccccc2)n1
InChIInChI=1S/C15H10BrN/c16-14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-10H
InChIKeyRWZXWUSZMQEKRB-UHFFFAOYSA-N
MW284.16 g/mol
LogP4.66
Rot. Bonds1

About 3-bromo-1-phenylisoquinoline

3-bromo-1-phenylisoquinoline (PubChem CID 126560362) has the molecular formula C15H10BrN and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-bromo-1-phenylisoquinoline.

Molecular Properties

Compound Name3-bromo-1-phenylisoquinoline
PubChem CID126560362
Molecular FormulaC15H10BrN
Molecular Weight284.16 g/mol
Exact Mass283.00
IUPAC Name3-bromo-1-phenylisoquinoline
SMILESBrc1cc2ccccc2c(-c2ccccc2)n1
InChIInChI=1S/C15H10BrN/c16-14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-10H
InChIKeyRWZXWUSZMQEKRB-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 54.66
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 3-bromo-1-phenylisoquinoline?
The IUPAC name of 3-bromo-1-phenylisoquinoline (CID 126560362) is 3-bromo-1-phenylisoquinoline.
What is the SMILES notation for 3-bromo-1-phenylisoquinoline?
The canonical SMILES for 3-bromo-1-phenylisoquinoline is Brc1cc2ccccc2c(-c2ccccc2)n1.
What is the InChIKey of 3-bromo-1-phenylisoquinoline?
The InChIKey is RWZXWUSZMQEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN/c16-14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-10H.
What are the key properties of 3-bromo-1-phenylisoquinoline?
3-bromo-1-phenylisoquinoline has a molecular weight of 284.16 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenylisoquinoline is sourced from PubChem (CID 126560362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).