1-(3-bromophenyl)-3-methylisoquinoline

C16H12BrN — CID 170562488

IUPAC1-(3-bromophenyl)-3-methylisoquinoline
SMILESCc1cc2ccccc2c(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H12BrN/c1-11-9-12-5-2-3-8-15(12)16(18-11)13-6-4-7-14(17)10-13/h2-10H,1H3
InChIKeyCUUCGNCFNVUSIU-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.97
Rot. Bonds1

About 1-(3-bromophenyl)-3-methylisoquinoline

1-(3-bromophenyl)-3-methylisoquinoline (PubChem CID 170562488) has the molecular formula C16H12BrN and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methylisoquinoline.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methylisoquinoline
PubChem CID170562488
Molecular FormulaC16H12BrN
Molecular Weight298.18 g/mol
Exact Mass297.02
IUPAC Name1-(3-bromophenyl)-3-methylisoquinoline
SMILESCc1cc2ccccc2c(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H12BrN/c1-11-9-12-5-2-3-8-15(12)16(18-11)13-6-4-7-14(17)10-13/h2-10H,1H3
InChIKeyCUUCGNCFNVUSIU-UHFFFAOYSA-N
XLogP4.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-methylisoquinoline?
The IUPAC name of 1-(3-bromophenyl)-3-methylisoquinoline (CID 170562488) is 1-(3-bromophenyl)-3-methylisoquinoline.
What is the SMILES notation for 1-(3-bromophenyl)-3-methylisoquinoline?
The canonical SMILES for 1-(3-bromophenyl)-3-methylisoquinoline is Cc1cc2ccccc2c(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)-3-methylisoquinoline?
The InChIKey is CUUCGNCFNVUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN/c1-11-9-12-5-2-3-8-15(12)16(18-11)13-6-4-7-14(17)10-13/h2-10H,1H3.
What are the key properties of 1-(3-bromophenyl)-3-methylisoquinoline?
1-(3-bromophenyl)-3-methylisoquinoline has a molecular weight of 298.18 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methylisoquinoline is sourced from PubChem (CID 170562488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).