tert-butyl 6-oxo-1H-pyridazine-5-carboxylate

C9H12N2O3 — CID 123317525

IUPACtert-butyl 6-oxo-1H-pyridazine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)6-4-5-10-11-7(6)12/h4-5H,1-3H3,(H,11,12)
InChIKeyQCXPMHLHRLWWFR-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.73
Rot. Bonds1

About tert-butyl 6-oxo-1H-pyridazine-5-carboxylate

tert-butyl 6-oxo-1H-pyridazine-5-carboxylate (PubChem CID 123317525) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is tert-butyl 6-oxo-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-1H-pyridazine-5-carboxylate
PubChem CID123317525
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nametert-butyl 6-oxo-1H-pyridazine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)6-4-5-10-11-7(6)12/h4-5H,1-3H3,(H,11,12)
InChIKeyQCXPMHLHRLWWFR-UHFFFAOYSA-N
XLogP0.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-1H-pyridazine-5-carboxylate?
The IUPAC name of tert-butyl 6-oxo-1H-pyridazine-5-carboxylate (CID 123317525) is tert-butyl 6-oxo-1H-pyridazine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-1H-pyridazine-5-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-1H-pyridazine-5-carboxylate is CC(C)(C)OC(=O)c1ccn[nH]c1=O.
What is the InChIKey of tert-butyl 6-oxo-1H-pyridazine-5-carboxylate?
The InChIKey is QCXPMHLHRLWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)6-4-5-10-11-7(6)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of tert-butyl 6-oxo-1H-pyridazine-5-carboxylate?
tert-butyl 6-oxo-1H-pyridazine-5-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 123317525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).