1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile

C16H10N2O — CID 15075779

IUPAC1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile
SMILESN#Cc1[nH]c(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C16H10N2O/c17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)18-14/h1-9H,(H,18,19)
InChIKeyVXPUHUDEJNWQCC-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.07
Rot. Bonds1

About 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile

1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile (PubChem CID 15075779) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile
PubChem CID15075779
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile
SMILESN#Cc1[nH]c(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C16H10N2O/c17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)18-14/h1-9H,(H,18,19)
InChIKeyVXPUHUDEJNWQCC-UHFFFAOYSA-N
XLogP3.07
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile?
The IUPAC name of 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile (CID 15075779) is 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile.
What is the SMILES notation for 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile?
The canonical SMILES for 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile is N#Cc1[nH]c(=O)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile?
The InChIKey is VXPUHUDEJNWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(19)18-14/h1-9H,(H,18,19).
What are the key properties of 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile?
1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile is sourced from PubChem (CID 15075779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).