2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid

C13H11N5O5 — CID 129117351

IUPAC2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid
SMILESO=C(O)Cc1nnnn1CCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N5O5/c19-11(20)7-10-14-15-16-17(10)5-6-23-18-12(21)8-3-1-2-4-9(8)13(18)22/h1-4H,5-7H2,(H,19,20)
InChIKeyPJTKRRQNVDLPDU-UHFFFAOYSA-N
MW317.26 g/mol
LogP-0.47
Rot. Bonds6

About 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid

2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid (PubChem CID 129117351) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid
PubChem CID129117351
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid
SMILESO=C(O)Cc1nnnn1CCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N5O5/c19-11(20)7-10-14-15-16-17(10)5-6-23-18-12(21)8-3-1-2-4-9(8)13(18)22/h1-4H,5-7H2,(H,19,20)
InChIKeyPJTKRRQNVDLPDU-UHFFFAOYSA-N
XLogP-0.47
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid (CID 129117351) is 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid is O=C(O)Cc1nnnn1CCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid?
The InChIKey is PJTKRRQNVDLPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c19-11(20)7-10-14-15-16-17(10)5-6-23-18-12(21)8-3-1-2-4-9(8)13(18)22/h1-4H,5-7H2,(H,19,20).
What are the key properties of 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid?
2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid has a molecular weight of 317.26 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 129117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).