propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate

C11H16N2O3 — CID 166069003

IUPACpropan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
SMILESCC(C)OC(=O)c1ccnn(C(C)C)c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)13-10(14)9(5-6-12-13)11(15)16-8(3)4/h5-8H,1-4H3
InChIKeyVKZQKHZYQFMZKF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.39
Rot. Bonds3

About propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate

propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate (PubChem CID 166069003) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
PubChem CID166069003
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namepropan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
SMILESCC(C)OC(=O)c1ccnn(C(C)C)c1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)13-10(14)9(5-6-12-13)11(15)16-8(3)4/h5-8H,1-4H3
InChIKeyVKZQKHZYQFMZKF-UHFFFAOYSA-N
XLogP1.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate (CID 166069003) is propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate is CC(C)OC(=O)c1ccnn(C(C)C)c1=O.
What is the InChIKey of propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
The InChIKey is VKZQKHZYQFMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)13-10(14)9(5-6-12-13)11(15)16-8(3)4/h5-8H,1-4H3.
What are the key properties of propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate?
propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 166069003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).