5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile

C12H17N3O2 — CID 105061796

IUPAC5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile
SMILESCOc1ccc(=O)n(CCCC(C)(C)C#N)n1
InChIInChI=1S/C12H17N3O2/c1-12(2,9-13)7-4-8-15-11(16)6-5-10(14-15)17-3/h5-6H,4,7-8H2,1-3H3
InChIKeyPKFKJFISLYQBFL-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.58
Rot. Bonds5

About 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile

5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 105061796) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID105061796
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile
SMILESCOc1ccc(=O)n(CCCC(C)(C)C#N)n1
InChIInChI=1S/C12H17N3O2/c1-12(2,9-13)7-4-8-15-11(16)6-5-10(14-15)17-3/h5-6H,4,7-8H2,1-3H3
InChIKeyPKFKJFISLYQBFL-UHFFFAOYSA-N
XLogP1.58
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Cyanoethyl)-2,3-dihydro-6-methoxy-3-oxopyridazine
CID 587495
2-(4-Amino-3,3-dimethylbutyl)-6-methoxypyridazin-3-one
CID 105061503
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile
CID 105061772
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
CID 105061775
4-(3-Methoxy-6-oxopyridazin-1-yl)butanenitrile
CID 105061787
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanenitrile
CID 105061788
2-[1-[(3-Methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]acetonitrile
CID 105061792
5-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
CID 105061822
2-(6-Amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one
CID 106708474
6-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
CID 106710324
2-(5-Amino-4,4-dimethylpentyl)-6-methoxypyridazin-3-one
CID 113675757

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile (CID 105061796) is 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile is COc1ccc(=O)n(CCCC(C)(C)C#N)n1.
What is the InChIKey of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is PKFKJFISLYQBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,9-13)7-4-8-15-11(16)6-5-10(14-15)17-3/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile?
5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 235.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 105061796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).