3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H14N2O — CID 82119298

IUPAC3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(cn(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C16H14N2O/c17-10-15-14-9-5-4-6-12(14)11-18(16(15)19)13-7-2-1-3-8-13/h1-3,7-8,11H,4-6,9H2
InChIKeyQJIBUWCAYBHJGU-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.59
Rot. Bonds1

About 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 82119298) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID82119298
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(cn(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C16H14N2O/c17-10-15-14-9-5-4-6-12(14)11-18(16(15)19)13-7-2-1-3-8-13/h1-3,7-8,11H,4-6,9H2
InChIKeyQJIBUWCAYBHJGU-UHFFFAOYSA-N
XLogP2.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 82119298) is 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c2c(cn(-c3ccccc3)c1=O)CCCC2.
What is the InChIKey of 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is QJIBUWCAYBHJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-10-15-14-9-5-4-6-12(14)11-18(16(15)19)13-7-2-1-3-8-13/h1-3,7-8,11H,4-6,9H2.
What are the key properties of 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 82119298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).