1-(4-methylphenyl)isoquinoline

C16H13N — CID 4246475

IUPAC1-(4-methylphenyl)isoquinoline
SMILESCc1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C16H13N/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChIKeyQJAZVTOBOGKESU-UHFFFAOYSA-N
MW219.29 g/mol
LogP4.21
Rot. Bonds1

About 1-(4-methylphenyl)isoquinoline

1-(4-methylphenyl)isoquinoline (PubChem CID 4246475) has the molecular formula C16H13N and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)isoquinoline.

Molecular Properties

Compound Name1-(4-methylphenyl)isoquinoline
PubChem CID4246475
Molecular FormulaC16H13N
Molecular Weight219.29 g/mol
Exact Mass219.10
IUPAC Name1-(4-methylphenyl)isoquinoline
SMILESCc1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C16H13N/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChIKeyQJAZVTOBOGKESU-UHFFFAOYSA-N
XLogP4.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)isoquinoline?
The IUPAC name of 1-(4-methylphenyl)isoquinoline (CID 4246475) is 1-(4-methylphenyl)isoquinoline.
What is the SMILES notation for 1-(4-methylphenyl)isoquinoline?
The canonical SMILES for 1-(4-methylphenyl)isoquinoline is Cc1ccc(-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)isoquinoline?
The InChIKey is QJAZVTOBOGKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3.
What are the key properties of 1-(4-methylphenyl)isoquinoline?
1-(4-methylphenyl)isoquinoline has a molecular weight of 219.29 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)isoquinoline is sourced from PubChem (CID 4246475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).