2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile

C20H18N2O2 — CID 94757457

IUPAC2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
SMILESCCCOc1ccc2c(=O)n(Cc3ccccc3C#N)ccc2c1
InChIInChI=1S/C20H18N2O2/c1-2-11-24-18-7-8-19-15(12-18)9-10-22(20(19)23)14-17-6-4-3-5-16(17)13-21/h3-10,12H,2,11,14H2,1H3
InChIKeySNGACQCQNLBLHS-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.71
Rot. Bonds5

About 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile

2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile (PubChem CID 94757457) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
PubChem CID94757457
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
SMILESCCCOc1ccc2c(=O)n(Cc3ccccc3C#N)ccc2c1
InChIInChI=1S/C20H18N2O2/c1-2-11-24-18-7-8-19-15(12-18)9-10-22(20(19)23)14-17-6-4-3-5-16(17)13-21/h3-10,12H,2,11,14H2,1H3
InChIKeySNGACQCQNLBLHS-UHFFFAOYSA-N
XLogP3.71
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile (CID 94757457) is 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile is CCCOc1ccc2c(=O)n(Cc3ccccc3C#N)ccc2c1.
What is the InChIKey of 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is SNGACQCQNLBLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-11-24-18-7-8-19-15(12-18)9-10-22(20(19)23)14-17-6-4-3-5-16(17)13-21/h3-10,12H,2,11,14H2,1H3.
What are the key properties of 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile?
2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 94757457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).