5-(2-ethynylphenyl)isoquinoline

C17H11N — CID 172649261

IUPAC5-(2-ethynylphenyl)isoquinoline
SMILESC#Cc1ccccc1-c1cccc2cnccc12
InChIInChI=1S/C17H11N/c1-2-13-6-3-4-8-15(13)17-9-5-7-14-12-18-11-10-16(14)17/h1,3-12H
InChIKeyBNIDBGCOQGEUJO-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.88
Rot. Bonds1

About 5-(2-ethynylphenyl)isoquinoline

5-(2-ethynylphenyl)isoquinoline (PubChem CID 172649261) has the molecular formula C17H11N and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(2-ethynylphenyl)isoquinoline.

Molecular Properties

Compound Name5-(2-ethynylphenyl)isoquinoline
PubChem CID172649261
Molecular FormulaC17H11N
Molecular Weight229.28 g/mol
Exact Mass229.09
IUPAC Name5-(2-ethynylphenyl)isoquinoline
SMILESC#Cc1ccccc1-c1cccc2cnccc12
InChIInChI=1S/C17H11N/c1-2-13-6-3-4-8-15(13)17-9-5-7-14-12-18-11-10-16(14)17/h1,3-12H
InChIKeyBNIDBGCOQGEUJO-UHFFFAOYSA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-isoquinolin-5-ylaniline
CID 62812627
3-(2-ethynylphenyl)-4-methylpyridine
CID 88961447
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
5-pyrimidin-5-ylisoquinoline
CID 141337488
hydron;isoquinoline-5-carbonitrile
CID 174960346
2-isoquinolin-5-ylbenzamide
CID 39817654
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
5-(2-methoxy-3-pyridinyl)isoquinoline
CID 102599406
3-isoquinolin-5-ylpyridine-2-carboxylic acid
CID 107525025
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582355
2,5-dichloro-4-isoquinolin-5-ylphenol
CID 107663326
5-(furan-3-yl)isoquinoline
CID 102045200

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethynylphenyl)isoquinoline?
The IUPAC name of 5-(2-ethynylphenyl)isoquinoline (CID 172649261) is 5-(2-ethynylphenyl)isoquinoline.
What is the SMILES notation for 5-(2-ethynylphenyl)isoquinoline?
The canonical SMILES for 5-(2-ethynylphenyl)isoquinoline is C#Cc1ccccc1-c1cccc2cnccc12.
What is the InChIKey of 5-(2-ethynylphenyl)isoquinoline?
The InChIKey is BNIDBGCOQGEUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N/c1-2-13-6-3-4-8-15(13)17-9-5-7-14-12-18-11-10-16(14)17/h1,3-12H.
What are the key properties of 5-(2-ethynylphenyl)isoquinoline?
5-(2-ethynylphenyl)isoquinoline has a molecular weight of 229.28 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethynylphenyl)isoquinoline is sourced from PubChem (CID 172649261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).