2-octoxyquinoline-4-carbonitrile

C18H22N2O — CID 63885669

IUPAC2-octoxyquinoline-4-carbonitrile
SMILESCCCCCCCCOc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C18H22N2O/c1-2-3-4-5-6-9-12-21-18-13-15(14-19)16-10-7-8-11-17(16)20-18/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyOQABJKYVPLUTCL-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.85
Rot. Bonds8

About 2-octoxyquinoline-4-carbonitrile

2-octoxyquinoline-4-carbonitrile (PubChem CID 63885669) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-octoxyquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-octoxyquinoline-4-carbonitrile
PubChem CID63885669
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-octoxyquinoline-4-carbonitrile
SMILESCCCCCCCCOc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C18H22N2O/c1-2-3-4-5-6-9-12-21-18-13-15(14-19)16-10-7-8-11-17(16)20-18/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyOQABJKYVPLUTCL-UHFFFAOYSA-N
XLogP4.85
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)quinoline-4-carbonitrile
CID 57354646
N-[(2-hexoxyquinolin-4-yl)methyl]ethanamine
CID 63489674
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbonitrile
CID 79679288
2-(4-methylcyclohexyl)oxyquinoline-4-carbonitrile
CID 63886439
2-pentoxyquinoline-4-carbonyl chloride
CID 10423651
2-[(2-chlorophenyl)methoxy]quinoline-4-carbonitrile
CID 63885664
2-hexadecoxyquinoxaline
CID 175436911
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
3-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
(4-heptoxyquinolin-2-yl)methanamine
CID 63377719
2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile
CID 64731054
2-chloro-6-heptoxypyridine-4-carbonitrile
CID 83073210

Frequently Asked Questions

What is the IUPAC name of 2-octoxyquinoline-4-carbonitrile?
The IUPAC name of 2-octoxyquinoline-4-carbonitrile (CID 63885669) is 2-octoxyquinoline-4-carbonitrile.
What is the SMILES notation for 2-octoxyquinoline-4-carbonitrile?
The canonical SMILES for 2-octoxyquinoline-4-carbonitrile is CCCCCCCCOc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-octoxyquinoline-4-carbonitrile?
The InChIKey is OQABJKYVPLUTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-2-3-4-5-6-9-12-21-18-13-15(14-19)16-10-7-8-11-17(16)20-18/h7-8,10-11,13H,2-6,9,12H2,1H3.
What are the key properties of 2-octoxyquinoline-4-carbonitrile?
2-octoxyquinoline-4-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxyquinoline-4-carbonitrile is sourced from PubChem (CID 63885669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).