3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile

C16H18N2O2 — CID 82143590

IUPAC3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
SMILESCCCCOc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C16H18N2O2/c1-2-3-11-20-14-5-6-15-13(12-14)7-10-18(16(15)19)9-4-8-17/h5-7,10,12H,2-4,9,11H2,1H3
InChIKeyPUTOXMKIHAWJMY-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.09
Rot. Bonds6

About 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile

3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile (PubChem CID 82143590) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
PubChem CID82143590
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
SMILESCCCCOc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C16H18N2O2/c1-2-3-11-20-14-5-6-15-13(12-14)7-10-18(16(15)19)9-4-8-17/h5-7,10,12H,2-4,9,11H2,1H3
InChIKeyPUTOXMKIHAWJMY-UHFFFAOYSA-N
XLogP3.09
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
CID 94757457
4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152030
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
CID 82151062
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
4-(5-ethoxyindol-1-yl)butanenitrile
CID 110830965
2-(3-aminopropyl)-6-phenylmethoxyisoquinolin-1-one
CID 93211333
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073

Frequently Asked Questions

What is the IUPAC name of 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile?
The IUPAC name of 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile (CID 82143590) is 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile?
The canonical SMILES for 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile is CCCCOc1ccc2c(=O)n(CCC#N)ccc2c1.
What is the InChIKey of 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile?
The InChIKey is PUTOXMKIHAWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-3-11-20-14-5-6-15-13(12-14)7-10-18(16(15)19)9-4-8-17/h5-7,10,12H,2-4,9,11H2,1H3.
What are the key properties of 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile?
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile has a molecular weight of 270.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 82143590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).