2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

C16H13N5O — CID 168608537

IUPAC2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCCN1C(=O)CCc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C16H13N5O/c1-2-21-15-5-4-13(7-11(15)3-6-16(21)22)20-14(10-19)12(8-17)9-18/h4-5,7,20H,2-3,6H2,1H3
InChIKeyULLDTVLPXOYOAV-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.22
Rot. Bonds3

About 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608537) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168608537
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCCN1C(=O)CCc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C16H13N5O/c1-2-21-15-5-4-13(7-11(15)3-6-16(21)22)20-14(10-19)12(8-17)9-18/h4-5,7,20H,2-3,6H2,1H3
InChIKeyULLDTVLPXOYOAV-UHFFFAOYSA-N
XLogP2.22
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168608537) is 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is CCN1C(=O)CCc2cc(NC(C#N)=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ULLDTVLPXOYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-2-21-15-5-4-13(7-11(15)3-6-16(21)22)20-14(10-19)12(8-17)9-18/h4-5,7,20H,2-3,6H2,1H3.
What are the key properties of 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).