3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile

C17H19N3O — CID 61097659

IUPAC3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccccc2C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C17H19N3O/c1-11-12(2)19-20-16(13(11)10-18)21-15-9-7-6-8-14(15)17(3,4)5/h6-9H,1-5H3
InChIKeyNJUIBTWOJUFTOR-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.05
Rot. Bonds2

About 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile

3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 61097659) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID61097659
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccccc2C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C17H19N3O/c1-11-12(2)19-20-16(13(11)10-18)21-15-9-7-6-8-14(15)17(3,4)5/h6-9H,1-5H3
InChIKeyNJUIBTWOJUFTOR-UHFFFAOYSA-N
XLogP4.05
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
CID 63510707
3-(3,4-dimethylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 60725799
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
5,6-dimethyl-3-quinolin-3-yloxypyridazine-4-carbonitrile
CID 102846558
3-(4-ethoxyphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535484
5,6-dimethyl-3-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridazine-4-carbonitrile
CID 81342312
3-(3,5-dichlorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535943
4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755514
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
5-amino-6-(2-tert-butylphenoxy)pyridine-3-carbonitrile
CID 68530043
3-(4-cyano-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 78952723
3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 65430168

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile (CID 61097659) is 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Oc2ccccc2C(C)(C)C)c(C#N)c1C.
What is the InChIKey of 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is NJUIBTWOJUFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-12(2)19-20-16(13(11)10-18)21-15-9-7-6-8-14(15)17(3,4)5/h6-9H,1-5H3.
What are the key properties of 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 61097659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).