4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile

C11H15N3O2 — CID 105061775

IUPAC4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(=O)n(CCC(C)(C)C#N)n1
InChIInChI=1S/C11H15N3O2/c1-11(2,8-12)6-7-14-10(15)5-4-9(13-14)16-3/h4-5H,6-7H2,1-3H3
InChIKeyBVKFJTXRTDQJBK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.19
Rot. Bonds4

About 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile

4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 105061775) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID105061775
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(=O)n(CCC(C)(C)C#N)n1
InChIInChI=1S/C11H15N3O2/c1-11(2,8-12)6-7-14-10(15)5-4-9(13-14)16-3/h4-5H,6-7H2,1-3H3
InChIKeyBVKFJTXRTDQJBK-UHFFFAOYSA-N
XLogP1.19
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 103368214
2-(2-Cyanoethyl)-2,3-dihydro-6-methoxy-3-oxopyridazine
CID 587495
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanenitrile
CID 65256913
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)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-dimethylpentanenitrile
CID 105061796
2-(3,3-Dimethyl-2-oxobutyl)-6-methoxypyridazin-3-one
CID 105061892
6-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
CID 106710324

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile (CID 105061775) is 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile is COc1ccc(=O)n(CCC(C)(C)C#N)n1.
What is the InChIKey of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is BVKFJTXRTDQJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-11(2,8-12)6-7-14-10(15)5-4-9(13-14)16-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile?
4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 105061775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).