3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile

C15H16N4 — CID 116971919

IUPAC3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyMDHYMVBLRITHIH-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.09
Rot. Bonds4

About 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile

3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile (PubChem CID 116971919) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
PubChem CID116971919
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyMDHYMVBLRITHIH-UHFFFAOYSA-N
XLogP3.09
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile (CID 116971919) is 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile is Cc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1.
What is the InChIKey of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The InChIKey is MDHYMVBLRITHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19).
What are the key properties of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile is sourced from PubChem (CID 116971919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).