2-(1-hexylisoquinolin-5-yl)acetonitrile

C17H20N2 — CID 20533917

IUPAC2-(1-hexylisoquinolin-5-yl)acetonitrile
SMILESCCCCCCc1nccc2c(CC#N)cccc12
InChIInChI=1S/C17H20N2/c1-2-3-4-5-9-17-16-8-6-7-14(10-12-18)15(16)11-13-19-17/h6-8,11,13H,2-5,9-10H2,1H3
InChIKeyIBKWORNWBOSXPA-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.42
Rot. Bonds6

About 2-(1-hexylisoquinolin-5-yl)acetonitrile

2-(1-hexylisoquinolin-5-yl)acetonitrile (PubChem CID 20533917) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(1-hexylisoquinolin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-hexylisoquinolin-5-yl)acetonitrile
PubChem CID20533917
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name2-(1-hexylisoquinolin-5-yl)acetonitrile
SMILESCCCCCCc1nccc2c(CC#N)cccc12
InChIInChI=1S/C17H20N2/c1-2-3-4-5-9-17-16-8-6-7-14(10-12-18)15(16)11-13-19-17/h6-8,11,13H,2-5,9-10H2,1H3
InChIKeyIBKWORNWBOSXPA-UHFFFAOYSA-N
XLogP4.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propan-2-ylisoquinolin-5-yl)acetonitrile
CID 12832772
1-dodecylisoquinoline;hydroiodide
CID 173144441
2-hexyl-3-hydroxypyridine-4-carbonitrile
CID 146507438
2-dodecyl-3-ethylpyridine
CID 160514040
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
2-octylpyridine-3-carbonitrile;hydrochloride
CID 175099727
2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile
CID 20533955
2-decyl-3,4-diethylpyridine
CID 150975827
2-octylpyridin-3-amine
CID 23131469
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
5-butyl-N,N-dimethylisoquinolin-1-amine
CID 122392842

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexylisoquinolin-5-yl)acetonitrile?
The IUPAC name of 2-(1-hexylisoquinolin-5-yl)acetonitrile (CID 20533917) is 2-(1-hexylisoquinolin-5-yl)acetonitrile.
What is the SMILES notation for 2-(1-hexylisoquinolin-5-yl)acetonitrile?
The canonical SMILES for 2-(1-hexylisoquinolin-5-yl)acetonitrile is CCCCCCc1nccc2c(CC#N)cccc12.
What is the InChIKey of 2-(1-hexylisoquinolin-5-yl)acetonitrile?
The InChIKey is IBKWORNWBOSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-3-4-5-9-17-16-8-6-7-14(10-12-18)15(16)11-13-19-17/h6-8,11,13H,2-5,9-10H2,1H3.
What are the key properties of 2-(1-hexylisoquinolin-5-yl)acetonitrile?
2-(1-hexylisoquinolin-5-yl)acetonitrile has a molecular weight of 252.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexylisoquinolin-5-yl)acetonitrile is sourced from PubChem (CID 20533917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).