tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate

C11H17N3O3 — CID 177333759

IUPACtert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-7-8-5-6-9(15)14(4)13-8/h5-6H,7H2,1-4H3,(H,12,16)
InChIKeyGAUZYRXTPZLTHE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.81
Rot. Bonds2

About tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate

tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate (PubChem CID 177333759) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate
PubChem CID177333759
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-7-8-5-6-9(15)14(4)13-8/h5-6H,7H2,1-4H3,(H,12,16)
InChIKeyGAUZYRXTPZLTHE-UHFFFAOYSA-N
XLogP0.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate (CID 177333759) is tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate is Cn1nc(CNC(=O)OC(C)(C)C)ccc1=O.
What is the InChIKey of tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate?
The InChIKey is GAUZYRXTPZLTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-7-8-5-6-9(15)14(4)13-8/h5-6H,7H2,1-4H3,(H,12,16).
What are the key properties of tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate?
tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methyl-6-oxopyridazin-3-yl)methyl]carbamate is sourced from PubChem (CID 177333759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).