2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid

C8H12N4O4 — CID 66042592

IUPAC2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1COCCO1
InChIInChI=1S/C8H12N4O4/c1-5(8(13)14)12-7(9-10-11-12)6-4-15-2-3-16-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyLIXYNCISIIKLKN-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.59
Rot. Bonds3

About 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid

2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 66042592) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID66042592
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1COCCO1
InChIInChI=1S/C8H12N4O4/c1-5(8(13)14)12-7(9-10-11-12)6-4-15-2-3-16-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyLIXYNCISIIKLKN-UHFFFAOYSA-N
XLogP-0.59
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid (CID 66042592) is 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C1COCCO1.
What is the InChIKey of 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is LIXYNCISIIKLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(8(13)14)12-7(9-10-11-12)6-4-15-2-3-16-6/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid?
2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 228.21 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-dioxan-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).