7-[2-(4-methylphenyl)ethynyl]isoquinoline

C18H13N — CID 11550503

IUPAC7-[2-(4-methylphenyl)ethynyl]isoquinoline
SMILESCc1ccc(C#Cc2ccc3ccncc3c2)cc1
InChIInChI=1S/C18H13N/c1-14-2-4-15(5-3-14)6-7-16-8-9-17-10-11-19-13-18(17)12-16/h2-5,8-13H,1H3
InChIKeyMJUAJWKLSDQAJZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.94
Rot. Bonds

About 7-[2-(4-methylphenyl)ethynyl]isoquinoline

7-[2-(4-methylphenyl)ethynyl]isoquinoline (PubChem CID 11550503) has the molecular formula C18H13N and a molecular weight of 243.31 g/mol. Its IUPAC name is 7-[2-(4-methylphenyl)ethynyl]isoquinoline.

Molecular Properties

Compound Name7-[2-(4-methylphenyl)ethynyl]isoquinoline
PubChem CID11550503
Molecular FormulaC18H13N
Molecular Weight243.31 g/mol
Exact Mass243.10
IUPAC Name7-[2-(4-methylphenyl)ethynyl]isoquinoline
SMILESCc1ccc(C#Cc2ccc3ccncc3c2)cc1
InChIInChI=1S/C18H13N/c1-14-2-4-15(5-3-14)6-7-16-8-9-17-10-11-19-13-18(17)12-16/h2-5,8-13H,1H3
InChIKeyMJUAJWKLSDQAJZ-UHFFFAOYSA-N
XLogP3.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylphenyl)ethynyl]isoquinoline?
The IUPAC name of 7-[2-(4-methylphenyl)ethynyl]isoquinoline (CID 11550503) is 7-[2-(4-methylphenyl)ethynyl]isoquinoline.
What is the SMILES notation for 7-[2-(4-methylphenyl)ethynyl]isoquinoline?
The canonical SMILES for 7-[2-(4-methylphenyl)ethynyl]isoquinoline is Cc1ccc(C#Cc2ccc3ccncc3c2)cc1.
What is the InChIKey of 7-[2-(4-methylphenyl)ethynyl]isoquinoline?
The InChIKey is MJUAJWKLSDQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N/c1-14-2-4-15(5-3-14)6-7-16-8-9-17-10-11-19-13-18(17)12-16/h2-5,8-13H,1H3.
What are the key properties of 7-[2-(4-methylphenyl)ethynyl]isoquinoline?
7-[2-(4-methylphenyl)ethynyl]isoquinoline has a molecular weight of 243.31 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylphenyl)ethynyl]isoquinoline is sourced from PubChem (CID 11550503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).