methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate

C11H13FN4O3 — CID 129110322

IUPACmethyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N1NNN(C)C1=O
InChIInChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)16-11(18)15(2)13-14-16/h4-5,13-14H,1-3H3
InChIKeyYILSTNYPJLPSEY-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.72
Rot. Bonds2

About methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate

methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate (PubChem CID 129110322) has the molecular formula C11H13FN4O3 and a molecular weight of 268.25 g/mol. Its IUPAC name is methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate
PubChem CID129110322
Molecular FormulaC11H13FN4O3
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N1NNN(C)C1=O
InChIInChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)16-11(18)15(2)13-14-16/h4-5,13-14H,1-3H3
InChIKeyYILSTNYPJLPSEY-UHFFFAOYSA-N
XLogP0.72
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate?
The IUPAC name of methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate (CID 129110322) is methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate is COC(=O)c1c(C)ccc(F)c1N1NNN(C)C1=O.
What is the InChIKey of methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate?
The InChIKey is YILSTNYPJLPSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O3/c1-6-4-5-7(12)9(8(6)10(17)19-3)16-11(18)15(2)13-14-16/h4-5,13-14H,1-3H3.
What are the key properties of methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate?
methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate has a molecular weight of 268.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate is sourced from PubChem (CID 129110322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).