tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate

C10H12ClNO3 — CID 69420950

IUPACtert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)15-9(14)6-4-7(11)8(13)12-5-6/h4-5H,1-3H3,(H,12,13)
InChIKeyXHNXEHWKCSTRGM-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate

tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 69420950) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate
PubChem CID69420950
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Nametert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)15-9(14)6-4-7(11)8(13)12-5-6/h4-5H,1-3H3,(H,12,13)
InChIKeyXHNXEHWKCSTRGM-UHFFFAOYSA-N
XLogP1.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate (CID 69420950) is tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is XHNXEHWKCSTRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-10(2,3)15-9(14)6-4-7(11)8(13)12-5-6/h4-5H,1-3H3,(H,12,13).
What are the key properties of tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate?
tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 229.66 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 69420950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).