1-tert-butyl-6-oxopyridazine-4-carbaldehyde

C9H12N2O2 — CID 84657350

IUPAC1-tert-butyl-6-oxopyridazine-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)cc1=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)11-8(13)4-7(6-12)5-10-11/h4-6H,1-3H3
InChIKeyUHXBUSIZCHQXKY-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.81
Rot. Bonds1

About 1-tert-butyl-6-oxopyridazine-4-carbaldehyde

1-tert-butyl-6-oxopyridazine-4-carbaldehyde (PubChem CID 84657350) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-tert-butyl-6-oxopyridazine-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-6-oxopyridazine-4-carbaldehyde
PubChem CID84657350
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-tert-butyl-6-oxopyridazine-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)cc1=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)11-8(13)4-7(6-12)5-10-11/h4-6H,1-3H3
InChIKeyUHXBUSIZCHQXKY-UHFFFAOYSA-N
XLogP0.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-Butyl-5-methyl-2,3-dihydropyridazin-3-one
CID 12778310
1-Methyl-6-oxo-1,6-dihydropyridazine-4-carbaldehyde
CID 24750286
2-Tert-butyl-4-methylpyridazin-3-one
CID 89243952
1-Ethyl-6-oxopyridazine-4-carbaldehyde
CID 84649599
2-(4-Methyl-6-oxopyridazin-1-yl)acetaldehyde
CID 106548775
3-(4-Methyl-6-oxopyridazin-1-yl)propanal
CID 106548801
2-Tert-butyl-3-oxopyridazine-4-carbaldehyde
CID 172417112

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-oxopyridazine-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-6-oxopyridazine-4-carbaldehyde (CID 84657350) is 1-tert-butyl-6-oxopyridazine-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-6-oxopyridazine-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-6-oxopyridazine-4-carbaldehyde is CC(C)(C)n1ncc(C=O)cc1=O.
What is the InChIKey of 1-tert-butyl-6-oxopyridazine-4-carbaldehyde?
The InChIKey is UHXBUSIZCHQXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,3)11-8(13)4-7(6-12)5-10-11/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-6-oxopyridazine-4-carbaldehyde?
1-tert-butyl-6-oxopyridazine-4-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-oxopyridazine-4-carbaldehyde is sourced from PubChem (CID 84657350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).