2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

C15H13N5 — CID 168610429

IUPAC2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCc2cc(NC(C#N)=C(C#N)C#N)ccc2N1
InChIInChI=1S/C15H13N5/c1-10-2-3-11-6-13(4-5-14(11)19-10)20-15(9-18)12(7-16)8-17/h4-6,10,19-20H,2-3H2,1H3
InChIKeyXXKOXLXGEUTKPE-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.67
Rot. Bonds2

About 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610429) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168610429
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCc2cc(NC(C#N)=C(C#N)C#N)ccc2N1
InChIInChI=1S/C15H13N5/c1-10-2-3-11-6-13(4-5-14(11)19-10)20-15(9-18)12(7-16)8-17/h4-6,10,19-20H,2-3H2,1H3
InChIKeyXXKOXLXGEUTKPE-UHFFFAOYSA-N
XLogP2.67
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168610429) is 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is CC1CCc2cc(NC(C#N)=C(C#N)C#N)ccc2N1.
What is the InChIKey of 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is XXKOXLXGEUTKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-10-2-3-11-6-13(4-5-14(11)19-10)20-15(9-18)12(7-16)8-17/h4-6,10,19-20H,2-3H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).