tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate

C16H18N2O4 — CID 135978722

IUPACtert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate
SMILESCc1cc(=O)n(C(=O)OC(C)(C)C)nc1-c1ccc(O)cc1
InChIInChI=1S/C16H18N2O4/c1-10-9-13(20)18(15(21)22-16(2,3)4)17-14(10)11-5-7-12(19)8-6-11/h5-9,19H,1-4H3
InChIKeyOCDPVNQRHLBECO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate

tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate (PubChem CID 135978722) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate
PubChem CID135978722
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nametert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate
SMILESCc1cc(=O)n(C(=O)OC(C)(C)C)nc1-c1ccc(O)cc1
InChIInChI=1S/C16H18N2O4/c1-10-9-13(20)18(15(21)22-16(2,3)4)17-14(10)11-5-7-12(19)8-6-11/h5-9,19H,1-4H3
InChIKeyOCDPVNQRHLBECO-UHFFFAOYSA-N
XLogP2.71
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate (CID 135978722) is tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate is Cc1cc(=O)n(C(=O)OC(C)(C)C)nc1-c1ccc(O)cc1.
What is the InChIKey of tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate?
The InChIKey is OCDPVNQRHLBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-9-13(20)18(15(21)22-16(2,3)4)17-14(10)11-5-7-12(19)8-6-11/h5-9,19H,1-4H3.
What are the key properties of tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate?
tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 135978722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).