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

C12H16IN3O — CID 106713673

IUPAC6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ncc(I)cc1=O
InChIInChI=1S/C12H16IN3O/c1-12(2,9-14)5-3-4-6-16-11(17)7-10(13)8-15-16/h7-8H,3-6H2,1-2H3
InChIKeyDYAYHEKZMKQIBY-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.57
Rot. Bonds5

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

6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713673) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713673
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ncc(I)cc1=O
InChIInChI=1S/C12H16IN3O/c1-12(2,9-14)5-3-4-6-16-11(17)7-10(13)8-15-16/h7-8H,3-6H2,1-2H3
InChIKeyDYAYHEKZMKQIBY-UHFFFAOYSA-N
XLogP2.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5-(6-oxopyridazin-1-yl)pentanenitrile
CID 65257208
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanenitrile
CID 106548668
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
CID 106548685
2,2-Dimethyl-6-(6-oxopyridazin-1-yl)hexanenitrile
CID 106710234
6-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanenitrile
CID 106710316
6-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylhexanenitrile
CID 106710317
6-[4-(Diethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanenitrile
CID 106710318
2,2-Dimethyl-6-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]hexanenitrile
CID 106710319
2,2-Dimethyl-6-(4-methyl-6-oxopyridazin-1-yl)hexanenitrile
CID 113868166
2-(2-Ethylhexyl)-5-iodopyridazin-3-one
CID 114553316
2-Heptyl-5-iodopyridazin-3-one
CID 114553370
2-(3,3-Dimethylbutyl)-5-iodopyridazin-3-one
CID 114553420

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile (CID 106713673) is 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1ncc(I)cc1=O.
What is the InChIKey of 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is DYAYHEKZMKQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c1-12(2,9-14)5-3-4-6-16-11(17)7-10(13)8-15-16/h7-8H,3-6H2,1-2H3.
What are the key properties of 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 345.18 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).