2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile

C17H19N3O — CID 82447088

IUPAC2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2ccc(C)c(C)c2)cc(C#N)c1=O
InChIInChI=1S/C17H19N3O/c1-4-5-8-20-17(21)15(11-18)10-16(19-20)14-7-6-12(2)13(3)9-14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJHJCVTZRKUHYIC-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.20
Rot. Bonds4

About 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile

2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile (PubChem CID 82447088) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile
PubChem CID82447088
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2ccc(C)c(C)c2)cc(C#N)c1=O
InChIInChI=1S/C17H19N3O/c1-4-5-8-20-17(21)15(11-18)10-16(19-20)14-7-6-12(2)13(3)9-14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJHJCVTZRKUHYIC-UHFFFAOYSA-N
XLogP3.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile (CID 82447088) is 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile is CCCCn1nc(-c2ccc(C)c(C)c2)cc(C#N)c1=O.
What is the InChIKey of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is JHJCVTZRKUHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-4-5-8-20-17(21)15(11-18)10-16(19-20)14-7-6-12(2)13(3)9-14/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile?
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 82447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).