2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

C16H11N5O — CID 168608762

IUPAC2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc2cc(NC(C#N)=C(C#N)C#N)ccc2n(C)c1=O
InChIInChI=1S/C16H11N5O/c1-10-5-11-6-13(3-4-15(11)21(2)16(10)22)20-14(9-19)12(7-17)8-18/h3-6,20H,1-2H3
InChIKeyQZPHMUUZKBJPTH-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.08
Rot. Bonds2

About 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608762) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168608762
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc2cc(NC(C#N)=C(C#N)C#N)ccc2n(C)c1=O
InChIInChI=1S/C16H11N5O/c1-10-5-11-6-13(3-4-15(11)21(2)16(10)22)20-14(9-19)12(7-17)8-18/h3-6,20H,1-2H3
InChIKeyQZPHMUUZKBJPTH-UHFFFAOYSA-N
XLogP2.08
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607058
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118933132
4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
CID 176970108
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168610054
N-(1,3-dimethyl-2-oxoquinolin-6-yl)-3,4-dihydro-1H-isochromene-5-carboxamide
CID 166336635
1-(cyclopentylmethyl)-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-5-methyltriazole-4-carboxamide
CID 167990386
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168608762) is 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is Cc1cc2cc(NC(C#N)=C(C#N)C#N)ccc2n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QZPHMUUZKBJPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O/c1-10-5-11-6-13(3-4-15(11)21(2)16(10)22)20-14(9-19)12(7-17)8-18/h3-6,20H,1-2H3.
What are the key properties of 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 289.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).