3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H14N2O — CID 658196

IUPAC3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14N2O/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChIKeyFEVDPUCGQBSYBW-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.79
Rot. Bonds1

About 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 658196) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID658196
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14N2O/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChIKeyFEVDPUCGQBSYBW-UHFFFAOYSA-N
XLogP2.79
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 658196) is 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2.
What is the InChIKey of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is FEVDPUCGQBSYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19).
What are the key properties of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 658196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).