ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate

C7H10N4O3 — CID 91615343

IUPACethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(CC=O)n1
InChIInChI=1S/C7H10N4O3/c1-2-14-7(13)5-11-9-6(3-4-12)8-10-11/h4H,2-3,5H2,1H3
InChIKeyXJAADDONOMEJHN-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.02
Rot. Bonds5

About ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate

ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate (PubChem CID 91615343) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate
PubChem CID91615343
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Nameethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(CC=O)n1
InChIInChI=1S/C7H10N4O3/c1-2-14-7(13)5-11-9-6(3-4-12)8-10-11/h4H,2-3,5H2,1H3
InChIKeyXJAADDONOMEJHN-UHFFFAOYSA-N
XLogP-1.02
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate (CID 91615343) is ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(CC=O)n1.
What is the InChIKey of ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate?
The InChIKey is XJAADDONOMEJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-2-14-7(13)5-11-9-6(3-4-12)8-10-11/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate has a molecular weight of 198.18 g/mol, XLogP of -1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-oxoethyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 91615343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).