tert-butyl 2-(5-formylpyridazin-3-yl)acetate

C11H14N2O3 — CID 163497865

IUPACtert-butyl 2-(5-formylpyridazin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc(C=O)cnn1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)5-9-4-8(7-14)6-12-13-9/h4,6-7H,5H2,1-3H3
InChIKeyOQWYQVXWTRYXTK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl 2-(5-formylpyridazin-3-yl)acetate

tert-butyl 2-(5-formylpyridazin-3-yl)acetate (PubChem CID 163497865) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is tert-butyl 2-(5-formylpyridazin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-formylpyridazin-3-yl)acetate
PubChem CID163497865
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nametert-butyl 2-(5-formylpyridazin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc(C=O)cnn1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)5-9-4-8(7-14)6-12-13-9/h4,6-7H,5H2,1-3H3
InChIKeyOQWYQVXWTRYXTK-UHFFFAOYSA-N
XLogP1.17
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate
CID 68984729
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
CID 161319013
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
tert-butyl 2-(5-hydroxypyrimidin-2-yl)acetate
CID 133062944
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formylpyridazin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-formylpyridazin-3-yl)acetate (CID 163497865) is tert-butyl 2-(5-formylpyridazin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-formylpyridazin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-formylpyridazin-3-yl)acetate is CC(C)(C)OC(=O)Cc1cc(C=O)cnn1.
What is the InChIKey of tert-butyl 2-(5-formylpyridazin-3-yl)acetate?
The InChIKey is OQWYQVXWTRYXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)5-9-4-8(7-14)6-12-13-9/h4,6-7H,5H2,1-3H3.
What are the key properties of tert-butyl 2-(5-formylpyridazin-3-yl)acetate?
tert-butyl 2-(5-formylpyridazin-3-yl)acetate has a molecular weight of 222.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formylpyridazin-3-yl)acetate is sourced from PubChem (CID 163497865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).