6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile

C12H18N4O — CID 106714918

IUPAC6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ncc(N)cc1=O
InChIInChI=1S/C12H18N4O/c1-12(2,9-13)5-3-4-6-16-11(17)7-10(14)8-15-16/h7-8H,3-6,14H2,1-2H3
InChIKeyZULFRVFWCCCHCZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.55
Rot. Bonds5

About 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile

6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106714918) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106714918
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ncc(N)cc1=O
InChIInChI=1S/C12H18N4O/c1-12(2,9-13)5-3-4-6-16-11(17)7-10(14)8-15-16/h7-8H,3-6,14H2,1-2H3
InChIKeyZULFRVFWCCCHCZ-UHFFFAOYSA-N
XLogP1.55
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.55
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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Related Compounds

5-Amino-2-hexylpyridazin-3-one
CID 103218167
5-Amino-2-(3,3-dimethylbutyl)pyridazin-3-one
CID 103218292
4-(4-Amino-6-oxopyridazin-1-yl)butanenitrile
CID 103218325
5-(4-Amino-6-oxopyridazin-1-yl)pentanenitrile
CID 103218359
4-(4-Amino-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
CID 103218364
5-Amino-2-(4-methylpentyl)pyridazin-3-one
CID 103218377
5-Amino-2-(2-methylpentyl)pyridazin-3-one
CID 103218396
5-Amino-2-(2-ethylhexyl)pyridazin-3-one
CID 103218427
2-(3,3-Dimethylbutyl)-5-(methylamino)pyridazin-3-one
CID 103218576
4-[4-(Methylamino)-6-oxopyridazin-1-yl]butanenitrile
CID 103218623
5-[4-(Methylamino)-6-oxopyridazin-1-yl]pentanenitrile
CID 103218672
2,2-Dimethyl-4-[4-(methylamino)-6-oxopyridazin-1-yl]butanenitrile
CID 103218680

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (CID 106714918) is 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1ncc(N)cc1=O.
What is the InChIKey of 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is ZULFRVFWCCCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-12(2,9-13)5-3-4-6-16-11(17)7-10(14)8-15-16/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 234.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).