ethyl 4-(2H-tetrazol-5-yl)benzoate

C10H10N4O2 — CID 15007241

IUPACethyl 4-(2H-tetrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C10H10N4O2/c1-2-16-10(15)8-5-3-7(4-6-8)9-11-13-14-12-9/h3-6H,2H2,1H3,(H,11,12,13,14)
InChIKeyFCSYWEHPHHOKOU-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.04
Rot. Bonds3

About ethyl 4-(2H-tetrazol-5-yl)benzoate

ethyl 4-(2H-tetrazol-5-yl)benzoate (PubChem CID 15007241) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is ethyl 4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2H-tetrazol-5-yl)benzoate
PubChem CID15007241
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Nameethyl 4-(2H-tetrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C10H10N4O2/c1-2-16-10(15)8-5-3-7(4-6-8)9-11-13-14-12-9/h3-6H,2H2,1H3,(H,11,12,13,14)
InChIKeyFCSYWEHPHHOKOU-UHFFFAOYSA-N
XLogP1.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of ethyl 4-(2H-tetrazol-5-yl)benzoate (CID 15007241) is ethyl 4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for ethyl 4-(2H-tetrazol-5-yl)benzoate is CCOC(=O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is FCSYWEHPHHOKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-16-10(15)8-5-3-7(4-6-8)9-11-13-14-12-9/h3-6H,2H2,1H3,(H,11,12,13,14).
What are the key properties of ethyl 4-(2H-tetrazol-5-yl)benzoate?
ethyl 4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 218.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 15007241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).