ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate

C5H6N4O3 — CID 126666238

IUPACethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate
SMILESCCOC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C5H6N4O3/c1-2-12-5(11)3(10)4-6-8-9-7-4/h2H2,1H3,(H,6,7,8,9)
InChIKeyNNISIQJYJBLXTH-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.05
Rot. Bonds3

About ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate

ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate (PubChem CID 126666238) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate
PubChem CID126666238
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Nameethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate
SMILESCCOC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C5H6N4O3/c1-2-12-5(11)3(10)4-6-8-9-7-4/h2H2,1H3,(H,6,7,8,9)
InChIKeyNNISIQJYJBLXTH-UHFFFAOYSA-N
XLogP-1.05
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate (CID 126666238) is ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate is CCOC(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate?
The InChIKey is NNISIQJYJBLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-2-12-5(11)3(10)4-6-8-9-7-4/h2H2,1H3,(H,6,7,8,9).
What are the key properties of ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate?
ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate has a molecular weight of 170.13 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2H-tetrazol-5-yl)acetate is sourced from PubChem (CID 126666238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).