2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile

C15H24N4O — CID 106714923

IUPAC2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile
SMILESCCCNc1cnn(CCCCC(C)(C)C#N)c(=O)c1
InChIInChI=1S/C15H24N4O/c1-4-8-17-13-10-14(20)19(18-11-13)9-6-5-7-15(2,3)12-16/h10-11,17H,4-9H2,1-3H3
InChIKeyBNRVNTPYWNARAO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.79
Rot. Bonds8

About 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile

2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile (PubChem CID 106714923) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile
PubChem CID106714923
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile
SMILESCCCNc1cnn(CCCCC(C)(C)C#N)c(=O)c1
InChIInChI=1S/C15H24N4O/c1-4-8-17-13-10-14(20)19(18-11-13)9-6-5-7-15(2,3)12-16/h10-11,17H,4-9H2,1-3H3
InChIKeyBNRVNTPYWNARAO-UHFFFAOYSA-N
XLogP2.79
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile (CID 106714923) is 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile is CCCNc1cnn(CCCCC(C)(C)C#N)c(=O)c1.
What is the InChIKey of 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile?
The InChIKey is BNRVNTPYWNARAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-4-8-17-13-10-14(20)19(18-11-13)9-6-5-7-15(2,3)12-16/h10-11,17H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile?
2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[6-oxo-4-(propylamino)pyridazin-1-yl]hexanenitrile is sourced from PubChem (CID 106714923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).