2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile

C16H13N5O — CID 168608810

IUPAC2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)C(=O)NCc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C16H13N5O/c1-16(2)13-4-3-12(5-10(13)9-20-15(16)22)21-14(8-19)11(6-17)7-18/h3-5,21H,9H2,1-2H3,(H,20,22)
InChIKeyIMQSRNRJTWTBST-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.83
Rot. Bonds2

About 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608810) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168608810
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)C(=O)NCc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C16H13N5O/c1-16(2)13-4-3-12(5-10(13)9-20-15(16)22)21-14(8-19)11(6-17)7-18/h3-5,21H,9H2,1-2H3,(H,20,22)
InChIKeyIMQSRNRJTWTBST-UHFFFAOYSA-N
XLogP1.83
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile with MolForge

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Related Compounds

2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)hydrazinylidene]propanedinitrile
CID 169340026
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile
CID 169341138
2-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610429
2-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608537
tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168610028
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168610054
dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634136
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]methylidene]propanedinitrile
CID 168544810

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168608810) is 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile is CC1(C)C(=O)NCc2cc(NC(C#N)=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is IMQSRNRJTWTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-16(2)13-4-3-12(5-10(13)9-20-15(16)22)21-14(8-19)11(6-17)7-18/h3-5,21H,9H2,1-2H3,(H,20,22).
What are the key properties of 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).