2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid

C5H6N4O3 — CID 91019559

IUPAC2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid
SMILESO=CCn1nnc(CC(=O)O)n1
InChIInChI=1S/C5H6N4O3/c10-2-1-9-7-4(6-8-9)3-5(11)12/h2H,1,3H2,(H,11,12)
InChIKeyRFCMNVHXWNZFHW-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.50
Rot. Bonds4

About 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid

2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid (PubChem CID 91019559) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid
PubChem CID91019559
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid
SMILESO=CCn1nnc(CC(=O)O)n1
InChIInChI=1S/C5H6N4O3/c10-2-1-9-7-4(6-8-9)3-5(11)12/h2H,1,3H2,(H,11,12)
InChIKeyRFCMNVHXWNZFHW-UHFFFAOYSA-N
XLogP-1.50
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid (CID 91019559) is 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid is O=CCn1nnc(CC(=O)O)n1.
What is the InChIKey of 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid?
The InChIKey is RFCMNVHXWNZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c10-2-1-9-7-4(6-8-9)3-5(11)12/h2H,1,3H2,(H,11,12).
What are the key properties of 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid?
2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid has a molecular weight of 170.13 g/mol, XLogP of -1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxoethyl)tetrazol-5-yl]acetic acid is sourced from PubChem (CID 91019559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).