methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate

C16H12ClFN2O5 — CID 68810120

IUPACmethyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-7(21)19-10-5-9(20-14(12(10)17)16(22)23-2)8-3-4-11-15(13(8)18)25-6-24-11/h3-5H,6H2,1-2H3,(H,19,20,21)
InChIKeyZISBUPAXFWDJGJ-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.01
Rot. Bonds3

About methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate

methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate (PubChem CID 68810120) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
PubChem CID68810120
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Namemethyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-7(21)19-10-5-9(20-14(12(10)17)16(22)23-2)8-3-4-11-15(13(8)18)25-6-24-11/h3-5H,6H2,1-2H3,(H,19,20,21)
InChIKeyZISBUPAXFWDJGJ-UHFFFAOYSA-N
XLogP3.01
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate (CID 68810120) is methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(NC(C)=O)c1Cl.
What is the InChIKey of methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The InChIKey is ZISBUPAXFWDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-7(21)19-10-5-9(20-14(12(10)17)16(22)23-2)8-3-4-11-15(13(8)18)25-6-24-11/h3-5H,6H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate has a molecular weight of 366.73 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate is sourced from PubChem (CID 68810120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).