3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile

C15H16N2O2 — CID 82143589

IUPAC3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
SMILESCCCOc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C15H16N2O2/c1-2-10-19-13-4-5-14-12(11-13)6-9-17(15(14)18)8-3-7-16/h4-6,9,11H,2-3,8,10H2,1H3
InChIKeyBVAOFNHIXAZHEB-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.70
Rot. Bonds5

About 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile

3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile (PubChem CID 82143589) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
PubChem CID82143589
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
SMILESCCCOc1ccc2c(=O)n(CCC#N)ccc2c1
InChIInChI=1S/C15H16N2O2/c1-2-10-19-13-4-5-14-12(11-13)6-9-17(15(14)18)8-3-7-16/h4-6,9,11H,2-3,8,10H2,1H3
InChIKeyBVAOFNHIXAZHEB-UHFFFAOYSA-N
XLogP2.70
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
CID 94757457
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
CID 82151062
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152030
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
2-(5-propoxyindol-1-yl)ethanamine
CID 80643088
2,2-dimethyl-5-(5-propoxyindol-1-yl)pentanenitrile
CID 116625622
4-(5-ethoxyindol-1-yl)butanenitrile
CID 110830965

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile?
The IUPAC name of 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile (CID 82143589) is 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile?
The canonical SMILES for 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile is CCCOc1ccc2c(=O)n(CCC#N)ccc2c1.
What is the InChIKey of 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile?
The InChIKey is BVAOFNHIXAZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-10-19-13-4-5-14-12(11-13)6-9-17(15(14)18)8-3-7-16/h4-6,9,11H,2-3,8,10H2,1H3.
What are the key properties of 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile?
3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile has a molecular weight of 256.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 82143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).