methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate

C12H19N3O4 — CID 56683966

IUPACmethyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate
SMILESCOC(=O)NCCOc1cnn(C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)15-10(16)7-9(8-14-15)19-6-5-13-11(17)18-4/h7-8H,5-6H2,1-4H3,(H,13,17)
InChIKeyHEQCAGZWQPYFOI-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.73
Rot. Bonds4

About methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate

methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate (PubChem CID 56683966) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate
PubChem CID56683966
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate
SMILESCOC(=O)NCCOc1cnn(C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)15-10(16)7-9(8-14-15)19-6-5-13-11(17)18-4/h7-8H,5-6H2,1-4H3,(H,13,17)
InChIKeyHEQCAGZWQPYFOI-UHFFFAOYSA-N
XLogP0.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate?
The IUPAC name of methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate (CID 56683966) is methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate.
What is the SMILES notation for methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate?
The canonical SMILES for methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate is COC(=O)NCCOc1cnn(C(C)(C)C)c(=O)c1.
What is the InChIKey of methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate?
The InChIKey is HEQCAGZWQPYFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)15-10(16)7-9(8-14-15)19-6-5-13-11(17)18-4/h7-8H,5-6H2,1-4H3,(H,13,17).
What are the key properties of methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate?
methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate has a molecular weight of 269.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1-tert-butyl-6-oxopyridazin-4-yl)oxyethyl]carbamate is sourced from PubChem (CID 56683966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).