6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile

C16H17N3O — CID 82446704

IUPAC6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
SMILESCCCn1nc(-c2cc(C)ccc2C)cc(C#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-7-19-16(20)13(10-17)9-15(18-19)14-8-11(2)5-6-12(14)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyLLNXMFIKPBRRBM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.81
Rot. Bonds3

About 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile

6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile (PubChem CID 82446704) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
PubChem CID82446704
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
SMILESCCCn1nc(-c2cc(C)ccc2C)cc(C#N)c1=O
InChIInChI=1S/C16H17N3O/c1-4-7-19-16(20)13(10-17)9-15(18-19)14-8-11(2)5-6-12(14)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyLLNXMFIKPBRRBM-UHFFFAOYSA-N
XLogP2.81
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazine-4-carbonitrile
CID 82444814
3-oxo-6-phenyl-2-propylpyridazine-4-carbonitrile
CID 82446579
6-(4-fluorophenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
CID 82446730
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile
CID 82447088
4-(aminomethyl)-2-butyl-6-(2,5-dimethylphenyl)pyridazin-3-one
CID 82447107
6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446675
4-(1-aminoethyl)-6-(2,5-dimethylphenyl)-2-ethylpyridazin-3-one
CID 82444883
2-butyl-6-(4-ethylphenyl)-3-oxopyridazine-4-carbonitrile
CID 82447059
1-butyl-6-(2,5-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82519838
2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile
CID 82447187
2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
CID 82447208
2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444824

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile?
The IUPAC name of 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile (CID 82446704) is 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile?
The canonical SMILES for 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile is CCCn1nc(-c2cc(C)ccc2C)cc(C#N)c1=O.
What is the InChIKey of 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile?
The InChIKey is LLNXMFIKPBRRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-7-19-16(20)13(10-17)9-15(18-19)14-8-11(2)5-6-12(14)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile?
6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-3-oxo-2-propylpyridazine-4-carbonitrile is sourced from PubChem (CID 82446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).