2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile

C15H8ClN7 — CID 168608704

IUPAC2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C15H8ClN7/c16-14-5-6-15(23-22-14)21-12-3-1-11(2-4-12)20-13(9-19)10(7-17)8-18/h1-6,20H,(H,21,23)
InChIKeyLRSWXXFWVCQZIX-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.11
Rot. Bonds4

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

2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608704) has the molecular formula C15H8ClN7 and a molecular weight of 321.73 g/mol. Its IUPAC name is 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608704
Molecular FormulaC15H8ClN7
Molecular Weight321.73 g/mol
Exact Mass321.05
IUPAC Name2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C15H8ClN7/c16-14-5-6-15(23-22-14)21-12-3-1-11(2-4-12)20-13(9-19)10(7-17)8-18/h1-6,20H,(H,21,23)
InChIKeyLRSWXXFWVCQZIX-UHFFFAOYSA-N
XLogP3.11
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(4-methylphenyl)pyridazin-3-amine
CID 6409839
6-chloro-N-pyrimidin-5-ylpyridazin-3-amine
CID 155284638
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609826
6-chloro-N-(3,4-difluorophenyl)pyridazin-3-amine
CID 43151751
2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609780
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
N-[4-[(6-cyanopyridazin-3-yl)amino]phenyl]-2-methylpropanamide
CID 133415991
2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607720
6-chloro-N-[4-(furan-2-yl)phenyl]pyridazin-3-amine
CID 168526807
6-chloro-N-(4-morpholin-4-ylphenyl)pyridazin-3-amine
CID 60674960
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile (CID 168608704) is 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Nc2ccc(Cl)nn2)cc1.
What is the InChIKey of 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is LRSWXXFWVCQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN7/c16-14-5-6-15(23-22-14)21-12-3-1-11(2-4-12)20-13(9-19)10(7-17)8-18/h1-6,20H,(H,21,23).
What are the key properties of 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 321.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).