tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate

C12H17N3O3 — CID 71711052

IUPACtert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(=O)[nH]nc2C1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-8-6-10(16)14-13-9(8)7-15/h6H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyYLXLIOQJOYQKCL-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.06
Rot. Bonds

About tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate

tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate (PubChem CID 71711052) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
PubChem CID71711052
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(=O)[nH]nc2C1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-8-6-10(16)14-13-9(8)7-15/h6H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyYLXLIOQJOYQKCL-UHFFFAOYSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523
tert-butyl 3-ethyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;carbon dioxide
CID 160686710
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 3-(methoxymethylcarbamoyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 170992073
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate (CID 71711052) is tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(=O)[nH]nc2C1.
What is the InChIKey of tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate?
The InChIKey is YLXLIOQJOYQKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-8-6-10(16)14-13-9(8)7-15/h6H,4-5,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate?
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate is sourced from PubChem (CID 71711052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).