ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate

C11H12N4O3 — CID 18177287

IUPACethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C11H12N4O3/c1-3-18-11(16)10-12-13-14-15(10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyXLHBDTIPXXWXGX-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.85
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate

ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate (PubChem CID 18177287) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate
PubChem CID18177287
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Nameethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C11H12N4O3/c1-3-18-11(16)10-12-13-14-15(10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyXLHBDTIPXXWXGX-UHFFFAOYSA-N
XLogP0.85
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate (CID 18177287) is ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate?
The InChIKey is XLHBDTIPXXWXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-3-18-11(16)10-12-13-14-15(10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate?
ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)tetrazole-5-carboxylate is sourced from PubChem (CID 18177287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).