ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate

C13H14N4O4 — CID 67051123

IUPACethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(OC(C)=O)ccc1-n1nnnc1C
InChIInChI=1S/C13H14N4O4/c1-4-20-13(19)11-7-10(21-9(3)18)5-6-12(11)17-8(2)14-15-16-17/h5-7H,4H2,1-3H3
InChIKeyDLDZGSWBGTZJFK-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.07
Rot. Bonds4

About ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate

ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate (PubChem CID 67051123) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate
PubChem CID67051123
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Nameethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(OC(C)=O)ccc1-n1nnnc1C
InChIInChI=1S/C13H14N4O4/c1-4-20-13(19)11-7-10(21-9(3)18)5-6-12(11)17-8(2)14-15-16-17/h5-7H,4H2,1-3H3
InChIKeyDLDZGSWBGTZJFK-UHFFFAOYSA-N
XLogP1.07
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate?
The IUPAC name of ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate (CID 67051123) is ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate?
The canonical SMILES for ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate is CCOC(=O)c1cc(OC(C)=O)ccc1-n1nnnc1C.
What is the InChIKey of ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate?
The InChIKey is DLDZGSWBGTZJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-4-20-13(19)11-7-10(21-9(3)18)5-6-12(11)17-8(2)14-15-16-17/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate?
ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate has a molecular weight of 290.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-(5-methyltetrazol-1-yl)benzoate is sourced from PubChem (CID 67051123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).