6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile

C13H19N3O2 — CID 106710324

IUPAC6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCOc1ccc(=O)n(CCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyKDOWNMNQCNIBIT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.97
Rot. Bonds6

About 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile

6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106710324) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106710324
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCOc1ccc(=O)n(CCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyKDOWNMNQCNIBIT-UHFFFAOYSA-N
XLogP1.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (CID 106710324) is 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is COc1ccc(=O)n(CCCCC(C)(C)C#N)n1.
What is the InChIKey of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is KDOWNMNQCNIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 249.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).