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

C17H20N2O2 — CID 82447089

IUPAC2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde
SMILESCCCCn1nc(-c2ccc(C)c(C)c2)cc(C=O)c1=O
InChIInChI=1S/C17H20N2O2/c1-4-5-8-19-17(21)15(11-20)10-16(18-19)14-7-6-12(2)13(3)9-14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyKUWKOPZEIPBOFO-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.14
Rot. Bonds5

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

2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde (PubChem CID 82447089) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde
PubChem CID82447089
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde
SMILESCCCCn1nc(-c2ccc(C)c(C)c2)cc(C=O)c1=O
InChIInChI=1S/C17H20N2O2/c1-4-5-8-19-17(21)15(11-20)10-16(18-19)14-7-6-12(2)13(3)9-14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyKUWKOPZEIPBOFO-UHFFFAOYSA-N
XLogP3.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde?
The IUPAC name of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde (CID 82447089) is 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde.
What is the SMILES notation for 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde?
The canonical SMILES for 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde is CCCCn1nc(-c2ccc(C)c(C)c2)cc(C=O)c1=O.
What is the InChIKey of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde?
The InChIKey is KUWKOPZEIPBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-5-8-19-17(21)15(11-20)10-16(18-19)14-7-6-12(2)13(3)9-14/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde?
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde has a molecular weight of 284.36 g/mol, XLogP of 3.14, 5 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-carbaldehyde is sourced from PubChem (CID 82447089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).