(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C11H16N2O4 — CID 7203153

IUPAC(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C11H16N2O4/c1-11(2,3)8(14)6-17-10(16)7-4-5-9(15)13-12-7/h4-6H2,1-3H3,(H,13,15)
InChIKeyAGQWPDCZXKRQMW-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.41
Rot. Bonds3

About (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7203153) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7203153
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C11H16N2O4/c1-11(2,3)8(14)6-17-10(16)7-4-5-9(15)13-12-7/h4-6H2,1-3H3,(H,13,15)
InChIKeyAGQWPDCZXKRQMW-UHFFFAOYSA-N
XLogP0.41
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7203153) is (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC(C)(C)C(=O)COC(=O)C1=NNC(=O)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is AGQWPDCZXKRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)8(14)6-17-10(16)7-4-5-9(15)13-12-7/h4-6H2,1-3H3,(H,13,15).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
(3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7203153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).