2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile

C16H17N3O2 — CID 82444286

IUPAC2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile
SMILESCC(C)COc1cccc(-c2cc(C#N)c(=O)n(C)n2)c1
InChIInChI=1S/C16H17N3O2/c1-11(2)10-21-14-6-4-5-12(7-14)15-8-13(9-17)16(20)19(3)18-15/h4-8,11H,10H2,1-3H3
InChIKeyYLGHXDCQKZPBED-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.35
Rot. Bonds4

About 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile

2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 82444286) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile
PubChem CID82444286
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile
SMILESCC(C)COc1cccc(-c2cc(C#N)c(=O)n(C)n2)c1
InChIInChI=1S/C16H17N3O2/c1-11(2)10-21-14-6-4-5-12(7-14)15-8-13(9-17)16(20)19(3)18-15/h4-8,11H,10H2,1-3H3
InChIKeyYLGHXDCQKZPBED-UHFFFAOYSA-N
XLogP2.35
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyridazin-3-one
CID 82444294
2-methyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile
CID 82443798
6-(3,4-dimethoxyphenyl)-2-methyl-3-oxopyridazine-4-carbonitrile
CID 82444439
2-methyl-3-oxo-6-(3-propoxyphenyl)pyridazine-4-carbaldehyde
CID 82444237
6-(3-ethoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
CID 82518322
2-methyl-3-oxo-6-(3-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82444253
1-methyl-6-[4-(2-methylpropoxy)phenyl]-2-oxopyridine-3-carbonitrile
CID 82517751
3-(1-aminoethyl)-1-methyl-6-[3-(2-methylpropoxy)phenyl]pyridin-2-one
CID 82518171
1-methyl-3-[3-(2-methylpropoxy)phenyl]benzene
CID 144804713
3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82446055
7-methyl-2-[3-(2-methylpropoxy)phenyl]purine
CID 157013000
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile (CID 82444286) is 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile is CC(C)COc1cccc(-c2cc(C#N)c(=O)n(C)n2)c1.
What is the InChIKey of 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is YLGHXDCQKZPBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(2)10-21-14-6-4-5-12(7-14)15-8-13(9-17)16(20)19(3)18-15/h4-8,11H,10H2,1-3H3.
What are the key properties of 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile?
2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 82444286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).