2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile

C16H21N3O — CID 106713828

IUPAC2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C16H21N3O/c1-16(2,12-17)9-5-6-10-19-14-8-4-3-7-13(14)18-11-15(19)20/h3-4,7-8,18H,5-6,9-11H2,1-2H3
InChIKeyARCQVCAGAGOGGC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.17
Rot. Bonds5

About 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile

2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile (PubChem CID 106713828) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile
PubChem CID106713828
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C16H21N3O/c1-16(2,12-17)9-5-6-10-19-14-8-4-3-7-13(14)18-11-15(19)20/h3-4,7-8,18H,5-6,9-11H2,1-2H3
InChIKeyARCQVCAGAGOGGC-UHFFFAOYSA-N
XLogP3.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile (CID 106713828) is 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile is CC(C)(C#N)CCCCN1C(=O)CNc2ccccc21.
What is the InChIKey of 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile?
The InChIKey is ARCQVCAGAGOGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,12-17)9-5-6-10-19-14-8-4-3-7-13(14)18-11-15(19)20/h3-4,7-8,18H,5-6,9-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile?
2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile is sourced from PubChem (CID 106713828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).