2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate

C11H12N4O3 — CID 122186953

IUPAC2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C11H12N4O3/c1-9(16)18-8-7-14-11(17)15(13-12-14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyXHWRNLXBOAVDGX-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.01
Rot. Bonds4

About 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate

2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate (PubChem CID 122186953) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate
PubChem CID122186953
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C11H12N4O3/c1-9(16)18-8-7-14-11(17)15(13-12-14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyXHWRNLXBOAVDGX-UHFFFAOYSA-N
XLogP-0.01
TPSA79.01 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 ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate?
The IUPAC name of 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate (CID 122186953) is 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate is CC(=O)OCCn1nnn(-c2ccccc2)c1=O.
What is the InChIKey of 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate?
The InChIKey is XHWRNLXBOAVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-9(16)18-8-7-14-11(17)15(13-12-14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate?
2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate has a molecular weight of 248.24 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-4-phenyltetrazol-1-yl)ethyl acetate is sourced from PubChem (CID 122186953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).