2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile

C13H10N4 — CID 613553

IUPAC2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(C)cc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H10N4/c1-9-3-10(2)5-12(4-9)17-13(8-16)11(6-14)7-15/h3-5,17H,1-2H3
InChIKeyLWAYWIHMSIEBCG-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.54
Rot. Bonds2

About 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile

2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 613553) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID613553
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(C)cc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H10N4/c1-9-3-10(2)5-12(4-9)17-13(8-16)11(6-14)7-15/h3-5,17H,1-2H3
InChIKeyLWAYWIHMSIEBCG-UHFFFAOYSA-N
XLogP2.54
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
CID 168610430
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129
2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607528
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168610054

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile (CID 613553) is 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile is Cc1cc(C)cc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is LWAYWIHMSIEBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c1-9-3-10(2)5-12(4-9)17-13(8-16)11(6-14)7-15/h3-5,17H,1-2H3.
What are the key properties of 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile?
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 613553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).