methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate

C9H7FN4O2 — CID 67049971

IUPACmethyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)c(F)c1
InChIInChI=1S/C9H7FN4O2/c1-16-9(15)5-2-3-6(7(10)4-5)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14)
InChIKeyWCZKLWDVTIERMS-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.79
Rot. Bonds2

About methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate

methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate (PubChem CID 67049971) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate
PubChem CID67049971
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Namemethyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)c(F)c1
InChIInChI=1S/C9H7FN4O2/c1-16-9(15)5-2-3-6(7(10)4-5)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14)
InChIKeyWCZKLWDVTIERMS-UHFFFAOYSA-N
XLogP0.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate (CID 67049971) is methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate is COC(=O)c1ccc(-c2nn[nH]n2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is WCZKLWDVTIERMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-16-9(15)5-2-3-6(7(10)4-5)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14).
What are the key properties of methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate?
methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 222.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 67049971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).