2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile

C16H18N2O — CID 78088885

IUPAC2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C16H18N2O/c17-10-13-15(11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-16(13)19/h1-3,6-7,12-15H,4-5,8-9H2,(H,18,19)
InChIKeyCNIABQDMNQVVIN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.60
Rot. Bonds1

About 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile

2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile (PubChem CID 78088885) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
PubChem CID78088885
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C16H18N2O/c17-10-13-15(11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-16(13)19/h1-3,6-7,12-15H,4-5,8-9H2,(H,18,19)
InChIKeyCNIABQDMNQVVIN-UHFFFAOYSA-N
XLogP2.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile (CID 78088885) is 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile is N#CC1C(=O)NC2CCCCC2C1c1ccccc1.
What is the InChIKey of 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile?
The InChIKey is CNIABQDMNQVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-10-13-15(11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-16(13)19/h1-3,6-7,12-15H,4-5,8-9H2,(H,18,19).
What are the key properties of 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile?
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 78088885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).