2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile

C16H11F2N3O — CID 82157496

IUPAC2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(c2ccccc2)Nc2cc(F)c(F)cc21
InChIInChI=1S/C16H11F2N3O/c17-11-8-13-14(9-12(11)18)21(7-6-19)16(22)15(20-13)10-4-2-1-3-5-10/h1-5,8-9,15,20H,7H2
InChIKeyCKFSBQLWSCVQJT-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.99
Rot. Bonds2

About 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile

2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile (PubChem CID 82157496) has the molecular formula C16H11F2N3O and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile
PubChem CID82157496
Molecular FormulaC16H11F2N3O
Molecular Weight299.28 g/mol
Exact Mass299.09
IUPAC Name2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile
SMILESN#CCN1C(=O)C(c2ccccc2)Nc2cc(F)c(F)cc21
InChIInChI=1S/C16H11F2N3O/c17-11-8-13-14(9-12(11)18)21(7-6-19)16(22)15(20-13)10-4-2-1-3-5-10/h1-5,8-9,15,20H,7H2
InChIKeyCKFSBQLWSCVQJT-UHFFFAOYSA-N
XLogP2.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The IUPAC name of 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile (CID 82157496) is 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile.
What is the SMILES notation for 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The canonical SMILES for 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile is N#CCN1C(=O)C(c2ccccc2)Nc2cc(F)c(F)cc21.
What is the InChIKey of 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The InChIKey is CKFSBQLWSCVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O/c17-11-8-13-14(9-12(11)18)21(7-6-19)16(22)15(20-13)10-4-2-1-3-5-10/h1-5,8-9,15,20H,7H2.
What are the key properties of 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile has a molecular weight of 299.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile is sourced from PubChem (CID 82157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).