2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde

C11H17N3O2 — CID 18918895

IUPAC2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde
SMILESCN(C)c1cnn(C(C)(C)C)c(=O)c1C=O
InChIInChI=1S/C11H17N3O2/c1-11(2,3)14-10(16)8(7-15)9(6-12-14)13(4)5/h6-7H,1-5H3
InChIKeyCMFFKDUPUJBWBU-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.88
Rot. Bonds2

About 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde

2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde (PubChem CID 18918895) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde
PubChem CID18918895
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde
SMILESCN(C)c1cnn(C(C)(C)C)c(=O)c1C=O
InChIInChI=1S/C11H17N3O2/c1-11(2,3)14-10(16)8(7-15)9(6-12-14)13(4)5/h6-7H,1-5H3
InChIKeyCMFFKDUPUJBWBU-UHFFFAOYSA-N
XLogP0.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde (CID 18918895) is 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde is CN(C)c1cnn(C(C)(C)C)c(=O)c1C=O.
What is the InChIKey of 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde?
The InChIKey is CMFFKDUPUJBWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)14-10(16)8(7-15)9(6-12-14)13(4)5/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde?
2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde has a molecular weight of 223.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(dimethylamino)-3-oxopyridazine-4-carbaldehyde is sourced from PubChem (CID 18918895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).