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

C9H8N4O2 — CID 10536170

IUPACmethyl 3-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChIKeyXHDHEDITROOBDC-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.65
Rot. Bonds2

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

methyl 3-(2H-tetrazol-5-yl)benzoate (PubChem CID 10536170) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is methyl 3-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2H-tetrazol-5-yl)benzoate
PubChem CID10536170
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Namemethyl 3-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChIKeyXHDHEDITROOBDC-UHFFFAOYSA-N
XLogP0.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of methyl 3-(2H-tetrazol-5-yl)benzoate (CID 10536170) is methyl 3-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for methyl 3-(2H-tetrazol-5-yl)benzoate is COC(=O)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of methyl 3-(2H-tetrazol-5-yl)benzoate?
The InChIKey is XHDHEDITROOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13).
What are the key properties of methyl 3-(2H-tetrazol-5-yl)benzoate?
methyl 3-(2H-tetrazol-5-yl)benzoate has a molecular weight of 204.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 10536170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).